Molecule SMILES: O=CC1CC(CO1)C#C
Rotational constants A, B, C (GHz): 3.5124, 1.01588, 0.85472
Dipole moment mu (Debye): 1.8613
Isotropic polarizability alpha (Bohr^3): 74.79
HOMO energy (Hartree): -0.2489
LUMO energy (Hartree): -0.0332
HOMO-LUMO gap (Hartree): 0.2157
Electronic spatial extent r2 (Bohr^2): 1319.391
Zero-point vibrational energy (Hartree): 0.134357
Internal energy at 0 K (Hartree): -421.802689
Internal energy at 298.15 K (Hartree): -421.793914
Enthalpy at 298.15 K (Hartree): -421.79297
Free energy at 298.15 K (Hartree): -421.837164
Heat capacity at 298.15 K (cal/mol K): 31.648
Atomization energy at 0 K (kcal/mol): -1721.8489279871
Atomization energy at 298.15 K (kcal/mol): -1731.452325723
Atomization enthalpy at 298.15 K (kcal/mol): -1740.9352417311
Atomization free energy at 298.15 K (kcal/mol): -1607.342340685