Molecule SMILES: OC1(CCC=C1)C1CN1
Rotational constants A, B, C (GHz): 3.23978, 1.19014, 1.16632
Dipole moment mu (Debye): 2.955
Isotropic polarizability alpha (Bohr^3): 80.54
HOMO energy (Hartree): -0.2327
LUMO energy (Hartree): 0.0086
HOMO-LUMO gap (Hartree): 0.2412
Electronic spatial extent r2 (Bohr^2): 1170.2683
Zero-point vibrational energy (Hartree): 0.172063
Internal energy at 0 K (Hartree): -403.130558
Internal energy at 298.15 K (Hartree): -403.122032
Enthalpy at 298.15 K (Hartree): -403.121087
Free energy at 298.15 K (Hartree): -403.163914
Heat capacity at 298.15 K (cal/mol K): 33.004
Atomization energy at 0 K (kcal/mol): -1914.9761178991
Atomization energy at 298.15 K (kcal/mol): -1927.401423608
Atomization enthalpy at 298.15 K (kcal/mol): -1938.662700122
Atomization free energy at 298.15 K (kcal/mol): -1779.6588221211