Molecule SMILES: CC1(COC=N)CC1O
Rotational constants A, B, C (GHz): 4.71896, 0.72433, 0.69946
Dipole moment mu (Debye): 3.0712
Isotropic polarizability alpha (Bohr^3): 79.08
HOMO energy (Hartree): -0.2585
LUMO energy (Hartree): 0.0249
HOMO-LUMO gap (Hartree): 0.2834
Electronic spatial extent r2 (Bohr^2): 1643.8164
Zero-point vibrational energy (Hartree): 0.16845
Internal energy at 0 K (Hartree): -440.261514
Internal energy at 298.15 K (Hartree): -440.251227
Enthalpy at 298.15 K (Hartree): -440.250283
Free energy at 298.15 K (Hartree): -440.297932
Heat capacity at 298.15 K (cal/mol K): 36.509
Atomization energy at 0 K (kcal/mol): -1860.47633374
Atomization energy at 298.15 K (kcal/mol): -1871.795968591
Atomization enthalpy at 298.15 K (kcal/mol): -1883.057872614
Atomization free energy at 298.15 K (kcal/mol): -1726.824446848