Molecule SMILES: CN=C1OC2CCC12O
Rotational constants A, B, C (GHz): 2.90756, 1.35698, 1.11115
Dipole moment mu (Debye): 1.1901
Isotropic polarizability alpha (Bohr^3): 75.37
HOMO energy (Hartree): -0.2544
LUMO energy (Hartree): 0.0197
HOMO-LUMO gap (Hartree): 0.2741
Electronic spatial extent r2 (Bohr^2): 1153.6016
Zero-point vibrational energy (Hartree): 0.146618
Internal energy at 0 K (Hartree): -439.063358
Internal energy at 298.15 K (Hartree): -439.054515
Enthalpy at 298.15 K (Hartree): -439.05357
Free energy at 298.15 K (Hartree): -439.097132
Heat capacity at 298.15 K (cal/mol K): 32.348
Atomization energy at 0 K (kcal/mol): -1736.47428025
Atomization energy at 298.15 K (kcal/mol): -1746.922932609
Atomization enthalpy at 298.15 K (kcal/mol): -1756.998217113
Atomization free energy at 298.15 K (kcal/mol): -1614.534221334