Molecule SMILES: CC1OC(=N)C1(C)C=O
Rotational constants A, B, C (GHz): 1.80602, 1.65941, 1.30535
Dipole moment mu (Debye): 2.6181
Isotropic polarizability alpha (Bohr^3): 73.83
HOMO energy (Hartree): -0.262
LUMO energy (Hartree): -0.0393
HOMO-LUMO gap (Hartree): 0.2227
Electronic spatial extent r2 (Bohr^2): 1105.6921
Zero-point vibrational energy (Hartree): 0.145252
Internal energy at 0 K (Hartree): -439.102455
Internal energy at 298.15 K (Hartree): -439.093029
Enthalpy at 298.15 K (Hartree): -439.092085
Free energy at 298.15 K (Hartree): -439.136822
Heat capacity at 298.15 K (cal/mol K): 33.885
Atomization energy at 0 K (kcal/mol): -1761.0079996231
Atomization energy at 298.15 K (kcal/mol): -1771.090814235
Atomization enthalpy at 298.15 K (kcal/mol): -1781.166726248
Atomization free energy at 298.15 K (kcal/mol): -1639.440053544