Molecule SMILES: C#CC12CCC=C1CO2
Rotational constants A, B, C (GHz): 2.35389, 1.79703, 1.3154
Dipole moment mu (Debye): 1.7089
Isotropic polarizability alpha (Bohr^3): 80.55
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): -0.0027
HOMO-LUMO gap (Hartree): 0.2418
Electronic spatial extent r2 (Bohr^2): 1015.8523
Zero-point vibrational energy (Hartree): 0.135621
Internal energy at 0 K (Hartree): -384.618895
Internal energy at 298.15 K (Hartree): -384.611128
Enthalpy at 298.15 K (Hartree): -384.610184
Free energy at 298.15 K (Hartree): -384.650953
Heat capacity at 298.15 K (cal/mol K): 30.511
Atomization energy at 0 K (kcal/mol): -1743.1923916041
Atomization energy at 298.15 K (kcal/mol): -1753.4289459211
Atomization enthalpy at 298.15 K (kcal/mol): -1762.911861929
Atomization free energy at 298.15 K (kcal/mol): -1627.4251387211