Molecule SMILES: OC1C2C3CC1(C#C)C23
Rotational constants A, B, C (GHz): 2.67611, 1.62097, 1.30338
Dipole moment mu (Debye): 0.8405
Isotropic polarizability alpha (Bohr^3): 78.98
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): 0.0349
HOMO-LUMO gap (Hartree): 0.2751
Electronic spatial extent r2 (Bohr^2): 1011.995
Zero-point vibrational energy (Hartree): 0.135545
Internal energy at 0 K (Hartree): -384.605461
Internal energy at 298.15 K (Hartree): -384.597771
Enthalpy at 298.15 K (Hartree): -384.596827
Free energy at 298.15 K (Hartree): -384.637236
Heat capacity at 298.15 K (cal/mol K): 31.012
Atomization energy at 0 K (kcal/mol): -1734.762435698
Atomization energy at 298.15 K (kcal/mol): -1745.0473082081
Atomization enthalpy at 298.15 K (kcal/mol): -1754.530224216
Atomization free energy at 298.15 K (kcal/mol): -1618.817597768