Molecule SMILES: CC1(COC1)C#CC=O
Rotational constants A, B, C (GHz): 3.87265, 0.73258, 0.69648
Dipole moment mu (Debye): 2.7549
Isotropic polarizability alpha (Bohr^3): 81.14
HOMO energy (Hartree): -0.2646
LUMO energy (Hartree): -0.065
HOMO-LUMO gap (Hartree): 0.1997
Electronic spatial extent r2 (Bohr^2): 1621.5181
Zero-point vibrational energy (Hartree): 0.13349
Internal energy at 0 K (Hartree): -421.780443
Internal energy at 298.15 K (Hartree): -421.770895
Enthalpy at 298.15 K (Hartree): -421.769951
Free energy at 298.15 K (Hartree): -421.817061
Heat capacity at 298.15 K (cal/mol K): 32.525
Atomization energy at 0 K (kcal/mol): -1707.8893627731
Atomization energy at 298.15 K (kcal/mol): -1717.007696052
Atomization enthalpy at 298.15 K (kcal/mol): -1726.49061206
Atomization free energy at 298.15 K (kcal/mol): -1594.7275272581