Molecule SMILES: CC12CCN1C2(C)C=O
Rotational constants A, B, C (GHz): 2.63079, 1.44547, 1.14956
Dipole moment mu (Debye): 3.3122
Isotropic polarizability alpha (Bohr^3): 80.3
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): -0.0244
HOMO-LUMO gap (Hartree): 0.2142
Electronic spatial extent r2 (Bohr^2): 1140.9442
Zero-point vibrational energy (Hartree): 0.168904
Internal energy at 0 K (Hartree): -403.121384
Internal energy at 298.15 K (Hartree): -403.112094
Enthalpy at 298.15 K (Hartree): -403.11115
Free energy at 298.15 K (Hartree): -403.15516
Heat capacity at 298.15 K (cal/mol K): 34.785
Atomization energy at 0 K (kcal/mol): -1909.219350333
Atomization energy at 298.15 K (kcal/mol): -1921.1652391661
Atomization enthalpy at 298.15 K (kcal/mol): -1932.427143189
Atomization free energy at 298.15 K (kcal/mol): -1774.1656083351