Molecule SMILES: OC1(CC#C)C2CC1O2
Rotational constants A, B, C (GHz): 3.62434, 1.21248, 1.09352
Dipole moment mu (Debye): 1.2504
Isotropic polarizability alpha (Bohr^3): 74.15
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): 0.0395
HOMO-LUMO gap (Hartree): 0.2799
Electronic spatial extent r2 (Bohr^2): 1130.2581
Zero-point vibrational energy (Hartree): 0.133781
Internal energy at 0 K (Hartree): -421.717233
Internal energy at 298.15 K (Hartree): -421.709063
Enthalpy at 298.15 K (Hartree): -421.708118
Free energy at 298.15 K (Hartree): -421.749902
Heat capacity at 298.15 K (cal/mol K): 32.124
Atomization energy at 0 K (kcal/mol): -1668.2245188831
Atomization energy at 298.15 K (kcal/mol): -1678.2075595641
Atomization enthalpy at 298.15 K (kcal/mol): -1687.689848063
Atomization free energy at 298.15 K (kcal/mol): -1552.5846503271