Molecule SMILES: CC1CC2C1N2C=O
Rotational constants A, B, C (GHz): 6.61924, 1.19442, 1.09881
Dipole moment mu (Debye): 3.7696
Isotropic polarizability alpha (Bohr^3): 71.4
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): 0.0043
HOMO-LUMO gap (Hartree): 0.2442
Electronic spatial extent r2 (Bohr^2): 1089.2292
Zero-point vibrational energy (Hartree): 0.141654
Internal energy at 0 K (Hartree): -363.839281
Internal energy at 298.15 K (Hartree): -363.83163
Enthalpy at 298.15 K (Hartree): -363.830686
Free energy at 298.15 K (Hartree): -363.871296
Heat capacity at 298.15 K (cal/mol K): 28.294
Atomization energy at 0 K (kcal/mol): -1636.3878497681
Atomization energy at 298.15 K (kcal/mol): -1646.6959401111
Atomization enthalpy at 298.15 K (kcal/mol): -1656.179483628
Atomization free energy at 298.15 K (kcal/mol): -1522.727144598