Molecule SMILES: O=CC1(CC#C)CO1
Rotational constants A, B, C (GHz): 2.83932, 1.80134, 1.31254
Dipole moment mu (Debye): 2.4297
Isotropic polarizability alpha (Bohr^3): 63.67
HOMO energy (Hartree): -0.2591
LUMO energy (Hartree): -0.0411
HOMO-LUMO gap (Hartree): 0.218
Electronic spatial extent r2 (Bohr^2): 932.5286
Zero-point vibrational energy (Hartree): 0.10367
Internal energy at 0 K (Hartree): -382.487618
Internal energy at 298.15 K (Hartree): -382.479497
Enthalpy at 298.15 K (Hartree): -382.478553
Free energy at 298.15 K (Hartree): -382.520548
Heat capacity at 298.15 K (cal/mol K): 28.851
Atomization energy at 0 K (kcal/mol): -1428.3297107101
Atomization energy at 298.15 K (kcal/mol): -1435.6772135911
Atomization enthalpy at 298.15 K (kcal/mol): -1443.381769093
Atomization free energy at 298.15 K (kcal/mol): -1335.35170218