Molecule SMILES: OC1CN2CC12
Rotational constants A, B, C (GHz): 6.88853, 3.57139, 3.00581
Dipole moment mu (Debye): 1.7907
Isotropic polarizability alpha (Bohr^3): 49.2
HOMO energy (Hartree): -0.235
LUMO energy (Hartree): 0.0621
HOMO-LUMO gap (Hartree): 0.2971
Electronic spatial extent r2 (Bohr^2): 480.0539
Zero-point vibrational energy (Hartree): 0.108991
Internal energy at 0 K (Hartree): -286.432515
Internal energy at 298.15 K (Hartree): -286.427104
Enthalpy at 298.15 K (Hartree): -286.426159
Free energy at 298.15 K (Hartree): -286.461069
Heat capacity at 298.15 K (cal/mol K): 20.301
Atomization energy at 0 K (kcal/mol): -1189.1772456841
Atomization energy at 298.15 K (kcal/mol): -1197.335490193
Atomization enthalpy at 298.15 K (kcal/mol): -1204.447677199
Atomization free energy at 298.15 K (kcal/mol): -1104.969930447