Molecule SMILES: CC1(CN1CCO)C=O
Rotational constants A, B, C (GHz): 3.76538, 0.82518, 0.78499
Dipole moment mu (Debye): 1.5317
Isotropic polarizability alpha (Bohr^3): 77.56
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): -0.0258
HOMO-LUMO gap (Hartree): 0.2172
Electronic spatial extent r2 (Bohr^2): 1509.0568
Zero-point vibrational energy (Hartree): 0.168002
Internal energy at 0 K (Hartree): -440.26069
Internal energy at 298.15 K (Hartree): -440.250479
Enthalpy at 298.15 K (Hartree): -440.249535
Free energy at 298.15 K (Hartree): -440.2968
Heat capacity at 298.15 K (cal/mol K): 36.345
Atomization energy at 0 K (kcal/mol): -1859.9592663241
Atomization energy at 298.15 K (kcal/mol): -1871.326591859
Atomization enthalpy at 298.15 K (kcal/mol): -1882.588495882
Atomization free energy at 298.15 K (kcal/mol): -1726.1141066601