Molecule SMILES: N=C1CC=CCC(=O)N1
Rotational constants A, B, C (GHz): 2.21737, 1.70144, 1.06207
Dipole moment mu (Debye): 1.4996
Isotropic polarizability alpha (Bohr^3): 76.81
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): -0.0206
HOMO-LUMO gap (Hartree): 0.2251
Electronic spatial extent r2 (Bohr^2): 1117.1126
Zero-point vibrational energy (Hartree): 0.137914
Internal energy at 0 K (Hartree): -418.052293
Internal energy at 298.15 K (Hartree): -418.044251
Enthalpy at 298.15 K (Hartree): -418.043307
Free energy at 298.15 K (Hartree): -418.085594
Heat capacity at 298.15 K (cal/mol K): 30.151
Atomization energy at 0 K (kcal/mol): -1717.6025745841
Atomization energy at 298.15 K (kcal/mol): -1727.665308908
Atomization enthalpy at 298.15 K (kcal/mol): -1737.148224916
Atomization free energy at 298.15 K (kcal/mol): -1601.9991015501