Molecule SMILES: CC1CC2(CN2)CO1
Rotational constants A, B, C (GHz): 3.66776, 1.714, 1.50847
Dipole moment mu (Debye): 2.3658
Isotropic polarizability alpha (Bohr^3): 70.75
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): 0.0741
HOMO-LUMO gap (Hartree): 0.3164
Electronic spatial extent r2 (Bohr^2): 923.5713
Zero-point vibrational energy (Hartree): 0.16661
Internal energy at 0 K (Hartree): -365.043014
Internal energy at 298.15 K (Hartree): -365.035284
Enthalpy at 298.15 K (Hartree): -365.03434
Free energy at 298.15 K (Hartree): -365.075288
Heat capacity at 298.15 K (cal/mol K): 29.449
Atomization energy at 0 K (kcal/mol): -1763.8895209511
Atomization energy at 298.15 K (kcal/mol): -1775.925143571
Atomization enthalpy at 298.15 K (kcal/mol): -1786.594679098
Atomization free energy at 298.15 K (kcal/mol): -1637.0203788401