Molecule SMILES: CC1C2CC2CN1C=O
Rotational constants A, B, C (GHz): 2.58389, 1.49348, 1.07864
Dipole moment mu (Debye): 4.1927
Isotropic polarizability alpha (Bohr^3): 79.82
HOMO energy (Hartree): -0.2358
LUMO energy (Hartree): 0.0288
HOMO-LUMO gap (Hartree): 0.2646
Electronic spatial extent r2 (Bohr^2): 1155.205
Zero-point vibrational energy (Hartree): 0.172537
Internal energy at 0 K (Hartree): -403.177377
Internal energy at 298.15 K (Hartree): -403.169027
Enthalpy at 298.15 K (Hartree): -403.168083
Free energy at 298.15 K (Hartree): -403.210551
Heat capacity at 298.15 K (cal/mol K): 31.977
Atomization energy at 0 K (kcal/mol): -1944.35546177
Atomization energy at 298.15 K (kcal/mol): -1956.8912090631
Atomization enthalpy at 298.15 K (kcal/mol): -1968.153113086
Atomization free energy at 298.15 K (kcal/mol): -1808.9239593541