Molecule SMILES: CN=C1OC2CCC2=C1
Rotational constants A, B, C (GHz): 4.8156, 1.11168, 0.96637
Dipole moment mu (Debye): 3.2496
Isotropic polarizability alpha (Bohr^3): 85.71
HOMO energy (Hartree): -0.2266
LUMO energy (Hartree): -0.0277
HOMO-LUMO gap (Hartree): 0.1989
Electronic spatial extent r2 (Bohr^2): 1243.8602
Zero-point vibrational energy (Hartree): 0.148314
Internal energy at 0 K (Hartree): -401.937748
Internal energy at 298.15 K (Hartree): -401.929741
Enthalpy at 298.15 K (Hartree): -401.928797
Free energy at 298.15 K (Hartree): -401.970773
Heat capacity at 298.15 K (cal/mol K): 30.103
Atomization energy at 0 K (kcal/mol): -1794.328727523
Atomization energy at 298.15 K (kcal/mol): -1805.302604915
Atomization enthalpy at 298.15 K (kcal/mol): -1815.378516928
Atomization free energy at 298.15 K (kcal/mol): -1672.174688038