Molecule SMILES: OC1CN2C3CC1CC23
Rotational constants A, B, C (GHz): 2.8476, 1.68875, 1.53951
Dipole moment mu (Debye): 1.5089
Isotropic polarizability alpha (Bohr^3): 76.29
HOMO energy (Hartree): -0.22
LUMO energy (Hartree): 0.0664
HOMO-LUMO gap (Hartree): 0.2864
Electronic spatial extent r2 (Bohr^2): 959.2737
Zero-point vibrational energy (Hartree): 0.174777
Internal energy at 0 K (Hartree): -403.144366
Internal energy at 298.15 K (Hartree): -403.137249
Enthalpy at 298.15 K (Hartree): -403.136305
Free energy at 298.15 K (Hartree): -403.175595
Heat capacity at 298.15 K (cal/mol K): 29.643
Atomization energy at 0 K (kcal/mol): -1923.640762171
Atomization energy at 298.15 K (kcal/mol): -1936.950228061
Atomization enthalpy at 298.15 K (kcal/mol): -1948.212132084
Atomization free energy at 298.15 K (kcal/mol): -1786.98875475