Molecule SMILES: CC1(CO1)C1OC1C#C
Rotational constants A, B, C (GHz): 2.52934, 1.35304, 1.2152
Dipole moment mu (Debye): 2.4355
Isotropic polarizability alpha (Bohr^3): 74.37
HOMO energy (Hartree): -0.256
LUMO energy (Hartree): 0.0189
HOMO-LUMO gap (Hartree): 0.2749
Electronic spatial extent r2 (Bohr^2): 1115.0423
Zero-point vibrational energy (Hartree): 0.132366
Internal energy at 0 K (Hartree): -421.74362
Internal energy at 298.15 K (Hartree): -421.734604
Enthalpy at 298.15 K (Hartree): -421.73366
Free energy at 298.15 K (Hartree): -421.77757
Heat capacity at 298.15 K (cal/mol K): 33.294
Atomization energy at 0 K (kcal/mol): -1684.7825988661
Atomization energy at 298.15 K (kcal/mol): -1694.234766933
Atomization enthalpy at 298.15 K (kcal/mol): -1703.717682941
Atomization free energy at 298.15 K (kcal/mol): -1569.946569339