Molecule SMILES: CN=C1OC2C=CCC12
Rotational constants A, B, C (GHz): 3.62103, 1.25018, 1.10266
Dipole moment mu (Debye): 2.2729
Isotropic polarizability alpha (Bohr^3): 79.48
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): -0.002
HOMO-LUMO gap (Hartree): 0.2417
Electronic spatial extent r2 (Bohr^2): 1156.9945
Zero-point vibrational energy (Hartree): 0.148845
Internal energy at 0 K (Hartree): -401.956988
Internal energy at 298.15 K (Hartree): -401.949005
Enthalpy at 298.15 K (Hartree): -401.948061
Free energy at 298.15 K (Hartree): -401.990154
Heat capacity at 298.15 K (cal/mol K): 29.669
Atomization energy at 0 K (kcal/mol): -1806.402000683
Atomization energy at 298.15 K (kcal/mol): -1817.390938291
Atomization enthalpy at 298.15 K (kcal/mol): -1827.466850304
Atomization free energy at 298.15 K (kcal/mol): -1684.336439967