Molecule SMILES: O=CC1(COCO1)C#C
Rotational constants A, B, C (GHz): 2.19481, 1.62514, 1.20298
Dipole moment mu (Debye): 2.3303
Isotropic polarizability alpha (Bohr^3): 67.92
HOMO energy (Hartree): -0.2553
LUMO energy (Hartree): -0.0435
HOMO-LUMO gap (Hartree): 0.2118
Electronic spatial extent r2 (Bohr^2): 1051.0618
Zero-point vibrational energy (Hartree): 0.11019
Internal energy at 0 K (Hartree): -457.721743
Internal energy at 298.15 K (Hartree): -457.713212
Enthalpy at 298.15 K (Hartree): -457.712267
Free energy at 298.15 K (Hartree): -457.755544
Heat capacity at 298.15 K (cal/mol K): 30.396
Atomization energy at 0 K (kcal/mol): -1534.7213516241
Atomization energy at 298.15 K (kcal/mol): -1542.700128559
Atomization enthalpy at 298.15 K (kcal/mol): -1550.996425048
Atomization free energy at 298.15 K (kcal/mol): -1432.906761356