Molecule SMILES: CC1(OC1CO)C#C
Rotational constants A, B, C (GHz): 4.39885, 1.20171, 1.07569
Dipole moment mu (Debye): 1.7842
Isotropic polarizability alpha (Bohr^3): 67.94
HOMO energy (Hartree): -0.2594
LUMO energy (Hartree): 0.0217
HOMO-LUMO gap (Hartree): 0.281
Electronic spatial extent r2 (Bohr^2): 1109.5694
Zero-point vibrational energy (Hartree): 0.12711
Internal energy at 0 K (Hartree): -383.679355
Internal energy at 298.15 K (Hartree): -383.670445
Enthalpy at 298.15 K (Hartree): -383.6695
Free energy at 298.15 K (Hartree): -383.712923
Heat capacity at 298.15 K (cal/mol K): 32.091
Atomization energy at 0 K (kcal/mol): -1548.303783929
Atomization energy at 298.15 K (kcal/mol): -1556.933287697
Atomization enthalpy at 298.15 K (kcal/mol): -1565.8232077
Atomization free energy at 298.15 K (kcal/mol): -1442.355164369