Molecule SMILES: OC1CC(C#C)C1=O
Rotational constants A, B, C (GHz): 4.19558, 1.43078, 1.18887
Dipole moment mu (Debye): 1.9333
Isotropic polarizability alpha (Bohr^3): 64.86
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): -0.036
HOMO-LUMO gap (Hartree): 0.2112
Electronic spatial extent r2 (Bohr^2): 980.3952
Zero-point vibrational energy (Hartree): 0.104501
Internal energy at 0 K (Hartree): -382.502775
Internal energy at 298.15 K (Hartree): -382.494625
Enthalpy at 298.15 K (Hartree): -382.493681
Free energy at 298.15 K (Hartree): -382.535621
Heat capacity at 298.15 K (cal/mol K): 29.133
Atomization energy at 0 K (kcal/mol): -1437.840864623
Atomization energy at 298.15 K (kcal/mol): -1445.1701697431
Atomization enthalpy at 298.15 K (kcal/mol): -1452.874725245
Atomization free energy at 298.15 K (kcal/mol): -1344.8101453371