Molecule SMILES: CC#CC1CC(C1)C=O
Rotational constants A, B, C (GHz): 7.81959, 0.59196, 0.57903
Dipole moment mu (Debye): 3.2111
Isotropic polarizability alpha (Bohr^3): 87.56
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): -0.022
HOMO-LUMO gap (Hartree): 0.224
Electronic spatial extent r2 (Bohr^2): 1910.1177
Zero-point vibrational energy (Hartree): 0.157057
Internal energy at 0 K (Hartree): -385.867068
Internal energy at 298.15 K (Hartree): -385.857093
Enthalpy at 298.15 K (Hartree): -385.856149
Free energy at 298.15 K (Hartree): -385.904132
Heat capacity at 298.15 K (cal/mol K): 34.312
Atomization energy at 0 K (kcal/mol): -1898.5805627471
Atomization energy at 298.15 K (kcal/mol): -1909.2086826801
Atomization enthalpy at 298.15 K (kcal/mol): -1919.877590698
Atomization free energy at 298.15 K (kcal/mol): -1772.5836581461