Molecule SMILES: O=CCC1OC1C#C
Rotational constants A, B, C (GHz): 4.62099, 1.10358, 0.96632
Dipole moment mu (Debye): 2.8328
Isotropic polarizability alpha (Bohr^3): 65.38
HOMO energy (Hartree): -0.2536
LUMO energy (Hartree): -0.0305
HOMO-LUMO gap (Hartree): 0.223
Electronic spatial extent r2 (Bohr^2): 1148.2757
Zero-point vibrational energy (Hartree): 0.10374
Internal energy at 0 K (Hartree): -382.486223
Internal energy at 298.15 K (Hartree): -382.478024
Enthalpy at 298.15 K (Hartree): -382.47708
Free energy at 298.15 K (Hartree): -382.519932
Heat capacity at 298.15 K (cal/mol K): 28.481
Atomization energy at 0 K (kcal/mol): -1427.454335655
Atomization energy at 298.15 K (kcal/mol): -1434.752892834
Atomization enthalpy at 298.15 K (kcal/mol): -1442.457448336
Atomization free energy at 298.15 K (kcal/mol): -1334.965156636