Molecule SMILES: O=CC1(CN1)C1CO1
Rotational constants A, B, C (GHz): 3.87041, 1.63812, 1.33477
Dipole moment mu (Debye): 2.9424
Isotropic polarizability alpha (Bohr^3): 61.8
HOMO energy (Hartree): -0.2616
LUMO energy (Hartree): -0.0419
HOMO-LUMO gap (Hartree): 0.2196
Electronic spatial extent r2 (Bohr^2): 912.9
Zero-point vibrational energy (Hartree): 0.118036
Internal energy at 0 K (Hartree): -399.752589
Internal energy at 298.15 K (Hartree): -399.745053
Enthalpy at 298.15 K (Hartree): -399.744109
Free energy at 298.15 K (Hartree): -399.784912
Heat capacity at 298.15 K (cal/mol K): 26.939
Atomization energy at 0 K (kcal/mol): -1445.654606691
Atomization energy at 298.15 K (kcal/mol): -1454.257127572
Atomization enthalpy at 298.15 K (kcal/mol): -1462.554679079
Atomization free energy at 298.15 K (kcal/mol): -1345.302112393