Molecule SMILES: N=C1OCC1C#CC=O
Rotational constants A, B, C (GHz): 4.13139, 0.73141, 0.65911
Dipole moment mu (Debye): 2.8122
Isotropic polarizability alpha (Bohr^3): 75.63
HOMO energy (Hartree): -0.2733
LUMO energy (Hartree): -0.0702
HOMO-LUMO gap (Hartree): 0.2031
Electronic spatial extent r2 (Bohr^2): 1609.6813
Zero-point vibrational energy (Hartree): 0.099534
Internal energy at 0 K (Hartree): -436.651273
Internal energy at 298.15 K (Hartree): -436.64262
Enthalpy at 298.15 K (Hartree): -436.641675
Free energy at 298.15 K (Hartree): -436.686708
Heat capacity at 298.15 K (cal/mol K): 29.173
Atomization energy at 0 K (kcal/mol): -1478.572473813
Atomization energy at 298.15 K (kcal/mol): -1485.586141906
Atomization enthalpy at 298.15 K (kcal/mol): -1493.28944239
Atomization free energy at 298.15 K (kcal/mol): -1384.4166308901