Molecule SMILES: CC1OC(=N)C1C1CO1
Rotational constants A, B, C (GHz): 2.24093, 1.71009, 1.1542
Dipole moment mu (Debye): 2.6883
Isotropic polarizability alpha (Bohr^3): 72.67
HOMO energy (Hartree): -0.2628
LUMO energy (Hartree): 0.0248
HOMO-LUMO gap (Hartree): 0.2876
Electronic spatial extent r2 (Bohr^2): 1092.8826
Zero-point vibrational energy (Hartree): 0.147233
Internal energy at 0 K (Hartree): -439.064145
Internal energy at 298.15 K (Hartree): -439.05569
Enthalpy at 298.15 K (Hartree): -439.054746
Free energy at 298.15 K (Hartree): -439.097483
Heat capacity at 298.15 K (cal/mol K): 31.386
Atomization energy at 0 K (kcal/mol): -1736.968129833
Atomization energy at 298.15 K (kcal/mol): -1747.660255684
Atomization enthalpy at 298.15 K (kcal/mol): -1757.736167697
Atomization free energy at 298.15 K (kcal/mol): -1614.7544769931