Molecule SMILES: CC1COC(=N)CC1=O
Rotational constants A, B, C (GHz): 2.83877, 1.36771, 0.98386
Dipole moment mu (Debye): 3.4725
Isotropic polarizability alpha (Bohr^3): 73.91
HOMO energy (Hartree): -0.2535
LUMO energy (Hartree): -0.0294
HOMO-LUMO gap (Hartree): 0.2241
Electronic spatial extent r2 (Bohr^2): 1190.0811
Zero-point vibrational energy (Hartree): 0.147664
Internal energy at 0 K (Hartree): -439.127355
Internal energy at 298.15 K (Hartree): -439.118837
Enthalpy at 298.15 K (Hartree): -439.117893
Free energy at 298.15 K (Hartree): -439.160974
Heat capacity at 298.15 K (cal/mol K): 31.787
Atomization energy at 0 K (kcal/mol): -1776.6329737231
Atomization energy at 298.15 K (kcal/mol): -1787.285566507
Atomization enthalpy at 298.15 K (kcal/mol): -1797.36147852
Atomization free energy at 298.15 K (kcal/mol): -1654.595650912