Molecule SMILES: CC1C2C(CC=O)CN12
Rotational constants A, B, C (GHz): 3.19624, 0.97872, 0.89937
Dipole moment mu (Debye): 2.183
Isotropic polarizability alpha (Bohr^3): 79.57
HOMO energy (Hartree): -0.233
LUMO energy (Hartree): -0.0258
HOMO-LUMO gap (Hartree): 0.2072
Electronic spatial extent r2 (Bohr^2): 1361.8792
Zero-point vibrational energy (Hartree): 0.169949
Internal energy at 0 K (Hartree): -403.106132
Internal energy at 298.15 K (Hartree): -403.097063
Enthalpy at 298.15 K (Hartree): -403.096119
Free energy at 298.15 K (Hartree): -403.141002
Heat capacity at 298.15 K (cal/mol K): 33.202
Atomization energy at 0 K (kcal/mol): -1899.6485830651
Atomization energy at 298.15 K (kcal/mol): -1911.7331513871
Atomization enthalpy at 298.15 K (kcal/mol): -1922.99505541
Atomization free energy at 298.15 K (kcal/mol): -1765.2813359131