Molecule SMILES: CC1(COC1C#C)C=O
Rotational constants A, B, C (GHz): 2.39946, 1.27866, 1.22034
Dipole moment mu (Debye): 3.132
Isotropic polarizability alpha (Bohr^3): 74.89
HOMO energy (Hartree): -0.2593
LUMO energy (Hartree): -0.0358
HOMO-LUMO gap (Hartree): 0.2234
Electronic spatial extent r2 (Bohr^2): 1131.0774
Zero-point vibrational energy (Hartree): 0.132319
Internal energy at 0 K (Hartree): -421.776439
Internal energy at 298.15 K (Hartree): -421.767055
Enthalpy at 298.15 K (Hartree): -421.76611
Free energy at 298.15 K (Hartree): -421.811232
Heat capacity at 298.15 K (cal/mol K): 33.461
Atomization energy at 0 K (kcal/mol): -1705.3768167371
Atomization energy at 298.15 K (kcal/mol): -1714.5980614921
Atomization enthalpy at 298.15 K (kcal/mol): -1724.080349991
Atomization free energy at 298.15 K (kcal/mol): -1591.069777297