Molecule SMILES: CC1(OC1C=O)C#C
Rotational constants A, B, C (GHz): 4.83863, 1.35865, 1.22991
Dipole moment mu (Debye): 3.056
Isotropic polarizability alpha (Bohr^3): 66.71
HOMO energy (Hartree): -0.2614
LUMO energy (Hartree): -0.0539
HOMO-LUMO gap (Hartree): 0.2075
Electronic spatial extent r2 (Bohr^2): 972.5311
Zero-point vibrational energy (Hartree): 0.103085
Internal energy at 0 K (Hartree): -382.489614
Internal energy at 298.15 K (Hartree): -382.481353
Enthalpy at 298.15 K (Hartree): -382.480408
Free energy at 298.15 K (Hartree): -382.522127
Heat capacity at 298.15 K (cal/mol K): 29.528
Atomization energy at 0 K (kcal/mol): -1429.5822186741
Atomization energy at 298.15 K (kcal/mol): -1436.841870295
Atomization enthalpy at 298.15 K (kcal/mol): -1444.545798288
Atomization free energy at 298.15 K (kcal/mol): -1336.342538891