Molecule SMILES: O=COC1CCC11CN1
Rotational constants A, B, C (GHz): 2.95255, 1.08628, 0.88017
Dipole moment mu (Debye): 2.6332
Isotropic polarizability alpha (Bohr^3): 74.49
HOMO energy (Hartree): -0.254
LUMO energy (Hartree): 0.0016
HOMO-LUMO gap (Hartree): 0.2555
Electronic spatial extent r2 (Bohr^2): 1317.3191
Zero-point vibrational energy (Hartree): 0.147164
Internal energy at 0 K (Hartree): -439.065902
Internal energy at 298.15 K (Hartree): -439.057354
Enthalpy at 298.15 K (Hartree): -439.056409
Free energy at 298.15 K (Hartree): -439.100076
Heat capacity at 298.15 K (cal/mol K): 31.201
Atomization energy at 0 K (kcal/mol): -1738.0706631461
Atomization energy at 298.15 K (kcal/mol): -1748.70443066
Atomization enthalpy at 298.15 K (kcal/mol): -1758.779715164
Atomization free energy at 298.15 K (kcal/mol): -1616.38160783