Molecule SMILES: CC12CC1CCN2C=O
Rotational constants A, B, C (GHz): 2.53232, 1.5222, 1.10296
Dipole moment mu (Debye): 4.1644
Isotropic polarizability alpha (Bohr^3): 80.57
HOMO energy (Hartree): -0.2237
LUMO energy (Hartree): 0.0328
HOMO-LUMO gap (Hartree): 0.2565
Electronic spatial extent r2 (Bohr^2): 1146.9379
Zero-point vibrational energy (Hartree): 0.172024
Internal energy at 0 K (Hartree): -403.177447
Internal energy at 298.15 K (Hartree): -403.168951
Enthalpy at 298.15 K (Hartree): -403.168007
Free energy at 298.15 K (Hartree): -403.210615
Heat capacity at 298.15 K (cal/mol K): 32.55
Atomization energy at 0 K (kcal/mol): -1944.3993874
Atomization energy at 298.15 K (kcal/mol): -1956.8435183791
Atomization enthalpy at 298.15 K (kcal/mol): -1968.105422402
Atomization free energy at 298.15 K (kcal/mol): -1808.9641199301