Molecule SMILES: N=C1OC2CC2CC1=O
Rotational constants A, B, C (GHz): 2.88614, 1.63273, 1.13128
Dipole moment mu (Debye): 4.6879
Isotropic polarizability alpha (Bohr^3): 70.83
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): -0.0603
HOMO-LUMO gap (Hartree): 0.1889
Electronic spatial extent r2 (Bohr^2): 1041.0566
Zero-point vibrational energy (Hartree): 0.125144
Internal energy at 0 K (Hartree): -437.890387
Internal energy at 298.15 K (Hartree): -437.882965
Enthalpy at 298.15 K (Hartree): -437.88202
Free energy at 298.15 K (Hartree): -437.922613
Heat capacity at 298.15 K (cal/mol K): 28.544
Atomization energy at 0 K (kcal/mol): -1628.276040925
Atomization energy at 298.15 K (kcal/mol): -1637.8392780851
Atomization enthalpy at 298.15 K (kcal/mol): -1646.728570579
Atomization free energy at 298.15 K (kcal/mol): -1518.7355598491