Molecule SMILES: CC(O)C1(CO1)C1CN1
Rotational constants A, B, C (GHz): 2.6682, 1.39436, 1.05974
Dipole moment mu (Debye): 1.2127
Isotropic polarizability alpha (Bohr^3): 73.88
HOMO energy (Hartree): -0.2491
LUMO energy (Hartree): 0.0693
HOMO-LUMO gap (Hartree): 0.3184
Electronic spatial extent r2 (Bohr^2): 1176.7865
Zero-point vibrational energy (Hartree): 0.170206
Internal energy at 0 K (Hartree): -440.233725
Internal energy at 298.15 K (Hartree): -440.224557
Enthalpy at 298.15 K (Hartree): -440.223613
Free energy at 298.15 K (Hartree): -440.267535
Heat capacity at 298.15 K (cal/mol K): 34.817
Atomization energy at 0 K (kcal/mol): -1843.0384861391
Atomization energy at 298.15 K (kcal/mol): -1855.060303561
Atomization enthalpy at 298.15 K (kcal/mol): -1866.322207584
Atomization free energy at 298.15 K (kcal/mol): -1707.750055775