Molecule SMILES: CC1(CN1)C1CCO1
Rotational constants A, B, C (GHz): 4.05805, 1.4486, 1.40941
Dipole moment mu (Debye): 1.4932
Isotropic polarizability alpha (Bohr^3): 71.15
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): 0.0761
HOMO-LUMO gap (Hartree): 0.3168
Electronic spatial extent r2 (Bohr^2): 986.7967
Zero-point vibrational energy (Hartree): 0.1658
Internal energy at 0 K (Hartree): -365.017609
Internal energy at 298.15 K (Hartree): -365.009502
Enthalpy at 298.15 K (Hartree): -365.008558
Free energy at 298.15 K (Hartree): -365.05059
Heat capacity at 298.15 K (cal/mol K): 30.022
Atomization energy at 0 K (kcal/mol): -1747.947654806
Atomization energy at 298.15 K (kcal/mol): -1759.746706533
Atomization enthalpy at 298.15 K (kcal/mol): -1770.41624206
Atomization free energy at 298.15 K (kcal/mol): -1621.522161558