Molecule SMILES: CN=C1OC2CC1C=C2
Rotational constants A, B, C (GHz): 3.60591, 1.36253, 1.29566
Dipole moment mu (Debye): 2.4664
Isotropic polarizability alpha (Bohr^3): 78.99
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): -0.0109
HOMO-LUMO gap (Hartree): 0.2265
Electronic spatial extent r2 (Bohr^2): 1058.1169
Zero-point vibrational energy (Hartree): 0.149628
Internal energy at 0 K (Hartree): -401.956092
Internal energy at 298.15 K (Hartree): -401.948618
Enthalpy at 298.15 K (Hartree): -401.947674
Free energy at 298.15 K (Hartree): -401.988539
Heat capacity at 298.15 K (cal/mol K): 29.046
Atomization energy at 0 K (kcal/mol): -1805.839752619
Atomization energy at 298.15 K (kcal/mol): -1817.148092308
Atomization enthalpy at 298.15 K (kcal/mol): -1827.224004321
Atomization free energy at 298.15 K (kcal/mol): -1683.323012932