Molecule SMILES: CC1OC(=N)C(C)C=C1
Rotational constants A, B, C (GHz): 2.41333, 1.46431, 1.10668
Dipole moment mu (Debye): 2.9752
Isotropic polarizability alpha (Bohr^3): 83.23
HOMO energy (Hartree): -0.2503
LUMO energy (Hartree): 0.0111
HOMO-LUMO gap (Hartree): 0.2613
Electronic spatial extent r2 (Bohr^2): 1188.9128
Zero-point vibrational energy (Hartree): 0.171054
Internal energy at 0 K (Hartree): -403.176218
Internal energy at 298.15 K (Hartree): -403.167145
Enthalpy at 298.15 K (Hartree): -403.1662
Free energy at 298.15 K (Hartree): -403.210806
Heat capacity at 298.15 K (cal/mol K): 33.925
Atomization energy at 0 K (kcal/mol): -1943.628178839
Atomization energy at 298.15 K (kcal/mol): -1955.710237125
Atomization enthalpy at 298.15 K (kcal/mol): -1966.971513639
Atomization free energy at 298.15 K (kcal/mol): -1809.083974149