Molecule SMILES: CC1CC(O)C11CN1
Rotational constants A, B, C (GHz): 2.60058, 2.05809, 1.38897
Dipole moment mu (Debye): 2.9995
Isotropic polarizability alpha (Bohr^3): 71.25
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): 0.0707
HOMO-LUMO gap (Hartree): 0.3074
Electronic spatial extent r2 (Bohr^2): 955.2379
Zero-point vibrational energy (Hartree): 0.165351
Internal energy at 0 K (Hartree): -365.023853
Internal energy at 298.15 K (Hartree): -365.015651
Enthalpy at 298.15 K (Hartree): -365.014707
Free energy at 298.15 K (Hartree): -365.056116
Heat capacity at 298.15 K (cal/mol K): 31.464
Atomization energy at 0 K (kcal/mol): -1751.865821002
Atomization energy at 298.15 K (kcal/mol): -1763.605259374
Atomization enthalpy at 298.15 K (kcal/mol): -1774.274794901
Atomization free energy at 298.15 K (kcal/mol): -1624.989776292