Molecule SMILES: CN1C2CCC(O)CC12
Rotational constants A, B, C (GHz): 2.69377, 1.28248, 1.14689
Dipole moment mu (Debye): 1.9769
Isotropic polarizability alpha (Bohr^3): 81.5
HOMO energy (Hartree): -0.2151
LUMO energy (Hartree): 0.0712
HOMO-LUMO gap (Hartree): 0.2863
Electronic spatial extent r2 (Bohr^2): 1191.0021
Zero-point vibrational energy (Hartree): 0.195686
Internal energy at 0 K (Hartree): -404.327328
Internal energy at 298.15 K (Hartree): -404.318468
Enthalpy at 298.15 K (Hartree): -404.317523
Free energy at 298.15 K (Hartree): -404.360525
Heat capacity at 298.15 K (cal/mol K): 34.591
Atomization energy at 0 K (kcal/mol): -2038.1084439151
Atomization energy at 298.15 K (kcal/mol): -2052.1012671061
Atomization enthalpy at 298.15 K (kcal/mol): -2064.54853563
Atomization free energy at 298.15 K (kcal/mol): -1889.320412434