Molecule SMILES: C#CC12OC3C=CC1C23
Rotational constants A, B, C (GHz): 4.3333, 1.4116, 1.27554
Dipole moment mu (Debye): 1.7008
Isotropic polarizability alpha (Bohr^3): 78.87
HOMO energy (Hartree): -0.2224
LUMO energy (Hartree): -0.0165
HOMO-LUMO gap (Hartree): 0.2059
Electronic spatial extent r2 (Bohr^2): 980.1446
Zero-point vibrational energy (Hartree): 0.112258
Internal energy at 0 K (Hartree): -383.406992
Internal energy at 298.15 K (Hartree): -383.400144
Enthalpy at 298.15 K (Hartree): -383.399199
Free energy at 298.15 K (Hartree): -383.437949
Heat capacity at 298.15 K (cal/mol K): 28.03
Atomization energy at 0 K (kcal/mol): -1610.5639718911
Atomization energy at 298.15 K (kcal/mol): -1619.600101491
Atomization enthalpy at 298.15 K (kcal/mol): -1627.89639798
Atomization free energy at 298.15 K (kcal/mol): -1507.476793371