Molecule SMILES: OC1CC1CC#C
Rotational constants A, B, C (GHz): 6.8214, 1.45041, 1.31652
Dipole moment mu (Debye): 1.77
Isotropic polarizability alpha (Bohr^3): 62.7
HOMO energy (Hartree): -0.2529
LUMO energy (Hartree): 0.0614
HOMO-LUMO gap (Hartree): 0.3143
Electronic spatial extent r2 (Bohr^2): 903.2453
Zero-point vibrational energy (Hartree): 0.123298
Internal energy at 0 K (Hartree): -308.462196
Internal energy at 298.15 K (Hartree): -308.454596
Enthalpy at 298.15 K (Hartree): -308.453652
Free energy at 298.15 K (Hartree): -308.494034
Heat capacity at 298.15 K (cal/mol K): 27.85
Atomization energy at 0 K (kcal/mol): -1452.558460709
Atomization energy at 298.15 K (kcal/mol): -1461.121448523
Atomization enthalpy at 298.15 K (kcal/mol): -1469.419627539
Atomization free energy at 298.15 K (kcal/mol): -1354.907392656