Molecule SMILES: N=COC12CC1CC2=O
Rotational constants A, B, C (GHz): 3.13222, 1.24881, 0.98506
Dipole moment mu (Debye): 3.611
Isotropic polarizability alpha (Bohr^3): 72.81
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): -0.0264
HOMO-LUMO gap (Hartree): 0.2211
Electronic spatial extent r2 (Bohr^2): 1185.0353
Zero-point vibrational energy (Hartree): 0.122943
Internal energy at 0 K (Hartree): -437.863542
Internal energy at 298.15 K (Hartree): -437.855216
Enthalpy at 298.15 K (Hartree): -437.854272
Free energy at 298.15 K (Hartree): -437.897671
Heat capacity at 298.15 K (cal/mol K): 30.073
Atomization energy at 0 K (kcal/mol): -1611.43056182
Atomization energy at 298.15 K (kcal/mol): -1620.426530844
Atomization enthalpy at 298.15 K (kcal/mol): -1629.316450847
Atomization free energy at 298.15 K (kcal/mol): -1503.0842303711