Molecule SMILES: CN1C2CC(O)C12C
Rotational constants A, B, C (GHz): 2.32376, 2.20603, 1.83938
Dipole moment mu (Debye): 2.1095
Isotropic polarizability alpha (Bohr^3): 72.12
HOMO energy (Hartree): -0.2252
LUMO energy (Hartree): 0.0689
HOMO-LUMO gap (Hartree): 0.2941
Electronic spatial extent r2 (Bohr^2): 883.65
Zero-point vibrational energy (Hartree): 0.164186
Internal energy at 0 K (Hartree): -365.014978
Internal energy at 298.15 K (Hartree): -365.006478
Enthalpy at 298.15 K (Hartree): -365.005534
Free energy at 298.15 K (Hartree): -365.047231
Heat capacity at 298.15 K (cal/mol K): 32.154
Atomization energy at 0 K (kcal/mol): -1746.296678627
Atomization energy at 298.15 K (kcal/mol): -1757.8491193171
Atomization enthalpy at 298.15 K (kcal/mol): -1768.518654844
Atomization free energy at 298.15 K (kcal/mol): -1619.414358827