Molecule SMILES: CC(C#C)C(=O)C1CO1
Rotational constants A, B, C (GHz): 2.19404, 1.35966, 1.06725
Dipole moment mu (Debye): 1.9264
Isotropic polarizability alpha (Bohr^3): 74.92
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): -0.0359
HOMO-LUMO gap (Hartree): 0.2117
Electronic spatial extent r2 (Bohr^2): 1196.8541
Zero-point vibrational energy (Hartree): 0.132253
Internal energy at 0 K (Hartree): -421.780179
Internal energy at 298.15 K (Hartree): -421.770588
Enthalpy at 298.15 K (Hartree): -421.769644
Free energy at 298.15 K (Hartree): -421.81527
Heat capacity at 298.15 K (cal/mol K): 34.083
Atomization energy at 0 K (kcal/mol): -1707.723700397
Atomization energy at 298.15 K (kcal/mol): -1716.815050789
Atomization enthalpy at 298.15 K (kcal/mol): -1726.2979667971
Atomization free energy at 298.15 K (kcal/mol): -1593.6036586391