Molecule SMILES: CC1(OCCO1)C#C
Rotational constants A, B, C (GHz): 2.88025, 2.06633, 1.70981
Dipole moment mu (Debye): 1.1391
Isotropic polarizability alpha (Bohr^3): 65.61
HOMO energy (Hartree): -0.2581
LUMO energy (Hartree): 0.0405
HOMO-LUMO gap (Hartree): 0.2986
Electronic spatial extent r2 (Bohr^2): 846.4477
Zero-point vibrational energy (Hartree): 0.128841
Internal energy at 0 K (Hartree): -383.706378
Internal energy at 298.15 K (Hartree): -383.698309
Enthalpy at 298.15 K (Hartree): -383.697365
Free energy at 298.15 K (Hartree): -383.739058
Heat capacity at 298.15 K (cal/mol K): 29.398
Atomization energy at 0 K (kcal/mol): -1565.260959636
Atomization energy at 298.15 K (kcal/mol): -1574.418198473
Atomization enthalpy at 298.15 K (kcal/mol): -1583.308745985
Atomization free energy at 298.15 K (kcal/mol): -1458.755112084