Molecule SMILES: CC1=C(C=CN1)C1CO1
Rotational constants A, B, C (GHz): 2.96782, 1.2795, 0.95601
Dipole moment mu (Debye): 3.4748
Isotropic polarizability alpha (Bohr^3): 80.65
HOMO energy (Hartree): -0.1979
LUMO energy (Hartree): 0.0402
HOMO-LUMO gap (Hartree): 0.2381
Electronic spatial extent r2 (Bohr^2): 1230.9041
Zero-point vibrational energy (Hartree): 0.148163
Internal energy at 0 K (Hartree): -401.966767
Internal energy at 298.15 K (Hartree): -401.958208
Enthalpy at 298.15 K (Hartree): -401.957263
Free energy at 298.15 K (Hartree): -402.000659
Heat capacity at 298.15 K (cal/mol K): 31.591
Atomization energy at 0 K (kcal/mol): -1812.538411194
Atomization energy at 298.15 K (kcal/mol): -1823.1659036181
Atomization enthalpy at 298.15 K (kcal/mol): -1833.241188122
Atomization free energy at 298.15 K (kcal/mol): -1690.9284220121