Molecule SMILES: CC1OC(=N)C1CC=O
Rotational constants A, B, C (GHz): 2.56114, 1.12069, 0.83645
Dipole moment mu (Debye): 3.7077
Isotropic polarizability alpha (Bohr^3): 74.05
HOMO energy (Hartree): -0.2496
LUMO energy (Hartree): -0.0239
HOMO-LUMO gap (Hartree): 0.2258
Electronic spatial extent r2 (Bohr^2): 1354.2004
Zero-point vibrational energy (Hartree): 0.145895
Internal energy at 0 K (Hartree): -439.097996
Internal energy at 298.15 K (Hartree): -439.088741
Enthalpy at 298.15 K (Hartree): -439.087797
Free energy at 298.15 K (Hartree): -439.133114
Heat capacity at 298.15 K (cal/mol K): 32.752
Atomization energy at 0 K (kcal/mol): -1758.2099369921
Atomization energy at 298.15 K (kcal/mol): -1768.400055643
Atomization enthalpy at 298.15 K (kcal/mol): -1778.475967656
Atomization free energy at 298.15 K (kcal/mol): -1637.113250172