Molecule SMILES: CC(OC=N)C1OC1C
Rotational constants A, B, C (GHz): 2.61861, 0.97611, 0.78749
Dipole moment mu (Debye): 2.4842
Isotropic polarizability alpha (Bohr^3): 78.39
HOMO energy (Hartree): -0.2612
LUMO energy (Hartree): 0.0212
HOMO-LUMO gap (Hartree): 0.2823
Electronic spatial extent r2 (Bohr^2): 1493.0814
Zero-point vibrational energy (Hartree): 0.167978
Internal energy at 0 K (Hartree): -440.265963
Internal energy at 298.15 K (Hartree): -440.255677
Enthalpy at 298.15 K (Hartree): -440.254732
Free energy at 298.15 K (Hartree): -440.302746
Heat capacity at 298.15 K (cal/mol K): 36.003
Atomization energy at 0 K (kcal/mol): -1863.268121281
Atomization energy at 298.15 K (kcal/mol): -1874.588383641
Atomization enthalpy at 298.15 K (kcal/mol): -1885.849660155
Atomization free energy at 298.15 K (kcal/mol): -1729.845275174