Molecule SMILES: CC1N2CC(O)CC12C
Rotational constants A, B, C (GHz): 2.34359, 1.49383, 1.26147
Dipole moment mu (Debye): 1.1845
Isotropic polarizability alpha (Bohr^3): 81.68
HOMO energy (Hartree): -0.2125
LUMO energy (Hartree): 0.0695
HOMO-LUMO gap (Hartree): 0.282
Electronic spatial extent r2 (Bohr^2): 1142.1848
Zero-point vibrational energy (Hartree): 0.19417
Internal energy at 0 K (Hartree): -404.336107
Internal energy at 298.15 K (Hartree): -404.326877
Enthalpy at 298.15 K (Hartree): -404.325933
Free energy at 298.15 K (Hartree): -404.369382
Heat capacity at 298.15 K (cal/mol K): 36.047
Atomization energy at 0 K (kcal/mol): -2043.6173454261
Atomization energy at 298.15 K (kcal/mol): -2057.3779902871
Atomization enthalpy at 298.15 K (kcal/mol): -2069.82588632
Atomization free energy at 298.15 K (kcal/mol): -1894.878259647