Molecule SMILES: O=COC1CC1C#C
Rotational constants A, B, C (GHz): 2.95412, 1.73668, 1.19642
Dipole moment mu (Debye): 3.888
Isotropic polarizability alpha (Bohr^3): 64.73
HOMO energy (Hartree): -0.2588
LUMO energy (Hartree): 0.0005
HOMO-LUMO gap (Hartree): 0.2594
Electronic spatial extent r2 (Bohr^2): 966.9083
Zero-point vibrational energy (Hartree): 0.104783
Internal energy at 0 K (Hartree): -382.506658
Internal energy at 298.15 K (Hartree): -382.498749
Enthalpy at 298.15 K (Hartree): -382.497805
Free energy at 298.15 K (Hartree): -382.539344
Heat capacity at 298.15 K (cal/mol K): 28.243
Atomization energy at 0 K (kcal/mol): -1440.2774820701
Atomization energy at 298.15 K (kcal/mol): -1447.758016859
Atomization enthalpy at 298.15 K (kcal/mol): -1455.462572361
Atomization free energy at 298.15 K (kcal/mol): -1347.146361344