Molecule SMILES: OC1(CC=CC1=O)C#C
Rotational constants A, B, C (GHz): 2.20814, 1.629, 1.41598
Dipole moment mu (Debye): 2.9404
Isotropic polarizability alpha (Bohr^3): 73.14
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): -0.0611
HOMO-LUMO gap (Hartree): 0.1841
Electronic spatial extent r2 (Bohr^2): 997.0748
Zero-point vibrational energy (Hartree): 0.111014
Internal energy at 0 K (Hartree): -420.617497
Internal energy at 298.15 K (Hartree): -420.609228
Enthalpy at 298.15 K (Hartree): -420.608284
Free energy at 298.15 K (Hartree): -420.650442
Heat capacity at 298.15 K (cal/mol K): 31.169
Atomization energy at 0 K (kcal/mol): -1605.9819011731
Atomization energy at 298.15 K (kcal/mol): -1614.1257129751
Atomization enthalpy at 298.15 K (kcal/mol): -1622.422636973
Atomization free energy at 298.15 K (kcal/mol): -1503.8861868731