Molecule SMILES: OC1CCN(C=N)C1=O
Rotational constants A, B, C (GHz): 2.99984, 1.35692, 0.96615
Dipole moment mu (Debye): 4.8514
Isotropic polarizability alpha (Bohr^3): 72.24
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): -0.0256
HOMO-LUMO gap (Hartree): 0.2231
Electronic spatial extent r2 (Bohr^2): 1177.9614
Zero-point vibrational energy (Hartree): 0.136999
Internal energy at 0 K (Hartree): -455.181804
Internal energy at 298.15 K (Hartree): -455.173351
Enthalpy at 298.15 K (Hartree): -455.172407
Free energy at 298.15 K (Hartree): -455.215257
Heat capacity at 298.15 K (cal/mol K): 30.885
Atomization energy at 0 K (kcal/mol): -1662.19603992
Atomization energy at 298.15 K (kcal/mol): -1672.000240536
Atomization enthalpy at 298.15 K (kcal/mol): -1681.483156544
Atomization free energy at 298.15 K (kcal/mol): -1546.431924582