Molecule SMILES: [O-]C(=O)C[NH+]=C1CCN1
Rotational constants A, B, C (GHz): 5.52982, 0.73487, 0.65707
Dipole moment mu (Debye): 7.7214
Isotropic polarizability alpha (Bohr^3): 73.59
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): 0.0099
HOMO-LUMO gap (Hartree): 0.2548
Electronic spatial extent r2 (Bohr^2): 1630.4064
Zero-point vibrational energy (Hartree): 0.135919
Internal energy at 0 K (Hartree): -455.174462
Internal energy at 298.15 K (Hartree): -455.165592
Enthalpy at 298.15 K (Hartree): -455.164648
Free energy at 298.15 K (Hartree): -455.20971
Heat capacity at 298.15 K (cal/mol K): 31.251
Atomization energy at 0 K (kcal/mol): -1657.5888688421
Atomization energy at 298.15 K (kcal/mol): -1667.1313982051
Atomization enthalpy at 298.15 K (kcal/mol): -1676.614314213
Atomization free energy at 298.15 K (kcal/mol): -1542.9511321591