Molecule SMILES: OC1CC=CCC1C#C
Rotational constants A, B, C (GHz): 2.04189, 1.65371, 1.25657
Dipole moment mu (Debye): 1.3141
Isotropic polarizability alpha (Bohr^3): 81.19
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): 0.0223
HOMO-LUMO gap (Hartree): 0.2668
Electronic spatial extent r2 (Bohr^2): 1096.4845
Zero-point vibrational energy (Hartree): 0.159446
Internal energy at 0 K (Hartree): -385.872141
Internal energy at 298.15 K (Hartree): -385.863541
Enthalpy at 298.15 K (Hartree): -385.862597
Free energy at 298.15 K (Hartree): -385.905034
Heat capacity at 298.15 K (cal/mol K): 33.654
Atomization energy at 0 K (kcal/mol): -1901.763915904
Atomization energy at 298.15 K (kcal/mol): -1913.2548607121
Atomization enthalpy at 298.15 K (kcal/mol): -1923.92376873
Atomization free energy at 298.15 K (kcal/mol): -1773.1496712641