Molecule SMILES: OC1CCC=CC1C#C
Rotational constants A, B, C (GHz): 2.26849, 1.54408, 1.14001
Dipole moment mu (Debye): 1.4763
Isotropic polarizability alpha (Bohr^3): 82.26
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): 0.0121
HOMO-LUMO gap (Hartree): 0.2619
Electronic spatial extent r2 (Bohr^2): 1134.8746
Zero-point vibrational energy (Hartree): 0.159583
Internal energy at 0 K (Hartree): -385.871565
Internal energy at 298.15 K (Hartree): -385.862984
Enthalpy at 298.15 K (Hartree): -385.86204
Free energy at 298.15 K (Hartree): -385.90447
Heat capacity at 298.15 K (cal/mol K): 33.62
Atomization energy at 0 K (kcal/mol): -1901.40247072
Atomization energy at 298.15 K (kcal/mol): -1912.905338199
Atomization enthalpy at 298.15 K (kcal/mol): -1923.574246217
Atomization free energy at 298.15 K (kcal/mol): -1772.795756188