Molecule SMILES: CCN=C1OCCC1C
Rotational constants A, B, C (GHz): 3.14654, 0.98817, 0.82131
Dipole moment mu (Debye): 2.7631
Isotropic polarizability alpha (Bohr^3): 85.97
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): 0.03
HOMO-LUMO gap (Hartree): 0.2697
Electronic spatial extent r2 (Bohr^2): 1507.1729
Zero-point vibrational energy (Hartree): 0.194255
Internal energy at 0 K (Hartree): -404.379806
Internal energy at 298.15 K (Hartree): -404.370022
Enthalpy at 298.15 K (Hartree): -404.369078
Free energy at 298.15 K (Hartree): -404.415485
Heat capacity at 298.15 K (cal/mol K): 35.517
Atomization energy at 0 K (kcal/mol): -2071.038861217
Atomization energy at 298.15 K (kcal/mol): -2084.451866092
Atomization enthalpy at 298.15 K (kcal/mol): -2096.899762125
Atomization free energy at 298.15 K (kcal/mol): -1923.808307074