Molecule SMILES: N=COC1C2CC1C=C2
Rotational constants A, B, C (GHz): 4.78, 0.98049, 0.96407
Dipole moment mu (Debye): 3.099
Isotropic polarizability alpha (Bohr^3): 80.12
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): 0.0045
HOMO-LUMO gap (Hartree): 0.2434
Electronic spatial extent r2 (Bohr^2): 1269.8413
Zero-point vibrational energy (Hartree): 0.148707
Internal energy at 0 K (Hartree): -401.907745
Internal energy at 298.15 K (Hartree): -401.900072
Enthalpy at 298.15 K (Hartree): -401.899128
Free energy at 298.15 K (Hartree): -401.941026
Heat capacity at 298.15 K (cal/mol K): 29.432
Atomization energy at 0 K (kcal/mol): -1775.501574996
Atomization energy at 298.15 K (kcal/mol): -1786.685040394
Atomization enthalpy at 298.15 K (kcal/mol): -1796.760952407
Atomization free energy at 298.15 K (kcal/mol): -1653.508177815