Molecule SMILES: O=CC(C1CN1)C1CO1
Rotational constants A, B, C (GHz): 2.67671, 1.24394, 0.97699
Dipole moment mu (Debye): 3.1753
Isotropic polarizability alpha (Bohr^3): 72.86
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): -0.0486
HOMO-LUMO gap (Hartree): 0.1924
Electronic spatial extent r2 (Bohr^2): 1227.8072
Zero-point vibrational energy (Hartree): 0.146455
Internal energy at 0 K (Hartree): -439.030381
Internal energy at 298.15 K (Hartree): -439.021424
Enthalpy at 298.15 K (Hartree): -439.02048
Free energy at 298.15 K (Hartree): -439.065049
Heat capacity at 298.15 K (cal/mol K): 31.688
Atomization energy at 0 K (kcal/mol): -1715.780915957
Atomization energy at 298.15 K (kcal/mol): -1726.15803229
Atomization enthalpy at 298.15 K (kcal/mol): -1736.233944303
Atomization free energy at 298.15 K (kcal/mol): -1594.401850087