Molecule SMILES: COC=NCCO
Rotational constants A, B, C (GHz): 9.04668, 1.01294, 0.95911
Dipole moment mu (Debye): 4.5781
Isotropic polarizability alpha (Bohr^3): 62.7
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): 0.0106
HOMO-LUMO gap (Hartree): 0.2575
Electronic spatial extent r2 (Bohr^2): 1202.5444
Zero-point vibrational energy (Hartree): 0.1352
Internal energy at 0 K (Hartree): -362.899149
Internal energy at 298.15 K (Hartree): -362.890643
Enthalpy at 298.15 K (Hartree): -362.889698
Free energy at 298.15 K (Hartree): -362.933235
Heat capacity at 298.15 K (cal/mol K): 28.231
Atomization energy at 0 K (kcal/mol): -1441.127756765
Atomization energy at 298.15 K (kcal/mol): -1450.009519151
Atomization enthalpy at 298.15 K (kcal/mol): -1458.900066663
Atomization free energy at 298.15 K (kcal/mol): -1337.637717467