Molecule SMILES: N=COC1C2C3CC1C23
Rotational constants A, B, C (GHz): 4.67261, 1.03455, 0.99107
Dipole moment mu (Debye): 3.5435
Isotropic polarizability alpha (Bohr^3): 78.24
HOMO energy (Hartree): -0.255
LUMO energy (Hartree): 0.028
HOMO-LUMO gap (Hartree): 0.283
Electronic spatial extent r2 (Bohr^2): 1235.0632
Zero-point vibrational energy (Hartree): 0.148694
Internal energy at 0 K (Hartree): -401.893338
Internal energy at 298.15 K (Hartree): -401.885756
Enthalpy at 298.15 K (Hartree): -401.884812
Free energy at 298.15 K (Hartree): -401.926637
Heat capacity at 298.15 K (cal/mol K): 28.933
Atomization energy at 0 K (kcal/mol): -1766.4610528331
Atomization energy at 298.15 K (kcal/mol): -1777.70162155
Atomization enthalpy at 298.15 K (kcal/mol): -1787.777533563
Atomization free energy at 298.15 K (kcal/mol): -1644.478950814