Molecule SMILES: CC1C2CC2N1CC=O
Rotational constants A, B, C (GHz): 3.24555, 1.09988, 0.94797
Dipole moment mu (Debye): 2.9402
Isotropic polarizability alpha (Bohr^3): 79.56
HOMO energy (Hartree): -0.2171
LUMO energy (Hartree): -0.022
HOMO-LUMO gap (Hartree): 0.1951
Electronic spatial extent r2 (Bohr^2): 1283.0538
Zero-point vibrational energy (Hartree): 0.169296
Internal energy at 0 K (Hartree): -403.105623
Internal energy at 298.15 K (Hartree): -403.096624
Enthalpy at 298.15 K (Hartree): -403.09568
Free energy at 298.15 K (Hartree): -403.140017
Heat capacity at 298.15 K (cal/mol K): 33.467
Atomization energy at 0 K (kcal/mol): -1899.329180984
Atomization energy at 298.15 K (kcal/mol): -1911.4576749361
Atomization enthalpy at 298.15 K (kcal/mol): -1922.719578959
Atomization free energy at 298.15 K (kcal/mol): -1764.6632395481