Molecule SMILES: O=C1C2CCC2C1C#C
Rotational constants A, B, C (GHz): 2.34096, 1.63838, 1.18647
Dipole moment mu (Debye): 2.8428
Isotropic polarizability alpha (Bohr^3): 78.66
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): -0.027
HOMO-LUMO gap (Hartree): 0.2096
Electronic spatial extent r2 (Bohr^2): 1072.4861
Zero-point vibrational energy (Hartree): 0.134916
Internal energy at 0 K (Hartree): -384.64633
Internal energy at 298.15 K (Hartree): -384.638192
Enthalpy at 298.15 K (Hartree): -384.637248
Free energy at 298.15 K (Hartree): -384.679616
Heat capacity at 298.15 K (cal/mol K): 30.845
Atomization energy at 0 K (kcal/mol): -1760.408101019
Atomization energy at 298.15 K (kcal/mol): -1770.411849497
Atomization enthalpy at 298.15 K (kcal/mol): -1779.894765505
Atomization free energy at 298.15 K (kcal/mol): -1645.4114291881