Molecule SMILES: O=C(CC1CO1)C#C
Rotational constants A, B, C (GHz): 5.58618, 1.06201, 0.96503
Dipole moment mu (Debye): 3.7532
Isotropic polarizability alpha (Bohr^3): 65.15
HOMO energy (Hartree): -0.2691
LUMO energy (Hartree): -0.0623
HOMO-LUMO gap (Hartree): 0.2068
Electronic spatial extent r2 (Bohr^2): 1165.3864
Zero-point vibrational energy (Hartree): 0.104076
Internal energy at 0 K (Hartree): -382.48951
Internal energy at 298.15 K (Hartree): -382.481305
Enthalpy at 298.15 K (Hartree): -382.480361
Free energy at 298.15 K (Hartree): -382.523363
Heat capacity at 298.15 K (cal/mol K): 28.404
Atomization energy at 0 K (kcal/mol): -1429.5169577381
Atomization energy at 298.15 K (kcal/mol): -1436.811749863
Atomization enthalpy at 298.15 K (kcal/mol): -1444.516305365
Atomization free energy at 298.15 K (kcal/mol): -1337.1181400151