Molecule SMILES: CC#CC1C2CCC1O2
Rotational constants A, B, C (GHz): 3.88525, 0.97713, 0.93326
Dipole moment mu (Debye): 2.1447
Isotropic polarizability alpha (Bohr^3): 83.5
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): 0.0433
HOMO-LUMO gap (Hartree): 0.2845
Electronic spatial extent r2 (Bohr^2): 1347.8074
Zero-point vibrational energy (Hartree): 0.159866
Internal energy at 0 K (Hartree): -385.849726
Internal energy at 298.15 K (Hartree): -385.841217
Enthalpy at 298.15 K (Hartree): -385.840273
Free energy at 298.15 K (Hartree): -385.885534
Heat capacity at 298.15 K (cal/mol K): 31.425
Atomization energy at 0 K (kcal/mol): -1887.698301669
Atomization energy at 298.15 K (kcal/mol): -1899.2463497961
Atomization enthalpy at 298.15 K (kcal/mol): -1909.915257814
Atomization free energy at 298.15 K (kcal/mol): -1760.9132457641