Molecule SMILES: CN=C1COCCO1
Rotational constants A, B, C (GHz): 4.48649, 1.53607, 1.20393
Dipole moment mu (Debye): 2.3796
Isotropic polarizability alpha (Bohr^3): 68.11
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): 0.0188
HOMO-LUMO gap (Hartree): 0.2613
Electronic spatial extent r2 (Bohr^2): 1003.2212
Zero-point vibrational energy (Hartree): 0.142879
Internal energy at 0 K (Hartree): -400.997649
Internal energy at 298.15 K (Hartree): -400.989829
Enthalpy at 298.15 K (Hartree): -400.988884
Free energy at 298.15 K (Hartree): -401.030295
Heat capacity at 298.15 K (cal/mol K): 28.07
Atomization energy at 0 K (kcal/mol): -1599.0893423171
Atomization energy at 298.15 K (kcal/mol): -1609.29075613
Atomization enthalpy at 298.15 K (kcal/mol): -1618.773672138
Atomization free energy at 298.15 K (kcal/mol): -1485.568571654