Molecule SMILES: CC1CC1C(=O)OC=N
Rotational constants A, B, C (GHz): 4.10556, 0.83961, 0.80468
Dipole moment mu (Debye): 1.6971
Isotropic polarizability alpha (Bohr^3): 77.89
HOMO energy (Hartree): -0.2722
LUMO energy (Hartree): -0.0234
HOMO-LUMO gap (Hartree): 0.2488
Electronic spatial extent r2 (Bohr^2): 1484.8939
Zero-point vibrational energy (Hartree): 0.146423
Internal energy at 0 K (Hartree): -439.113364
Internal energy at 298.15 K (Hartree): -439.104068
Enthalpy at 298.15 K (Hartree): -439.103124
Free energy at 298.15 K (Hartree): -439.148295
Heat capacity at 298.15 K (cal/mol K): 33.098
Atomization energy at 0 K (kcal/mol): -1767.8534953041
Atomization energy at 298.15 K (kcal/mol): -1778.017886086
Atomization enthalpy at 298.15 K (kcal/mol): -1788.093798099
Atomization free energy at 298.15 K (kcal/mol): -1646.6394643011