Molecule SMILES: OC12CC(C1C#C)C2=O
Rotational constants A, B, C (GHz): 3.18448, 1.3156, 1.1361
Dipole moment mu (Debye): 1.3816
Isotropic polarizability alpha (Bohr^3): 72.76
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): -0.0032
HOMO-LUMO gap (Hartree): 0.2365
Electronic spatial extent r2 (Bohr^2): 1072.3135
Zero-point vibrational energy (Hartree): 0.110409
Internal energy at 0 K (Hartree): -420.552774
Internal energy at 298.15 K (Hartree): -420.544509
Enthalpy at 298.15 K (Hartree): -420.543565
Free energy at 298.15 K (Hartree): -420.5855
Heat capacity at 298.15 K (cal/mol K): 31.179
Atomization energy at 0 K (kcal/mol): -1565.3676361661
Atomization energy at 298.15 K (kcal/mol): -1573.5139580041
Atomization enthalpy at 298.15 K (kcal/mol): -1581.810882002
Atomization free energy at 298.15 K (kcal/mol): -1463.1344973951