Molecule SMILES: CN1CC11CC(O)C1
Rotational constants A, B, C (GHz): 4.74613, 1.2578, 1.16297
Dipole moment mu (Debye): 1.2245
Isotropic polarizability alpha (Bohr^3): 72.38
HOMO energy (Hartree): -0.2271
LUMO energy (Hartree): 0.0753
HOMO-LUMO gap (Hartree): 0.3024
Electronic spatial extent r2 (Bohr^2): 1087.3311
Zero-point vibrational energy (Hartree): 0.164514
Internal energy at 0 K (Hartree): -365.015489
Internal energy at 298.15 K (Hartree): -365.00725
Enthalpy at 298.15 K (Hartree): -365.006306
Free energy at 298.15 K (Hartree): -365.047912
Heat capacity at 298.15 K (cal/mol K): 31.464
Atomization energy at 0 K (kcal/mol): -1746.617335726
Atomization energy at 298.15 K (kcal/mol): -1758.333556265
Atomization enthalpy at 298.15 K (kcal/mol): -1769.003091792
Atomization free energy at 298.15 K (kcal/mol): -1619.841692456