Molecule SMILES: CC12OC3C1C(C#C)C23
Rotational constants A, B, C (GHz): 3.34375, 1.46244, 1.16952
Dipole moment mu (Debye): 1.2161
Isotropic polarizability alpha (Bohr^3): 78.18
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): 0.0421
HOMO-LUMO gap (Hartree): 0.2747
Electronic spatial extent r2 (Bohr^2): 1052.2245
Zero-point vibrational energy (Hartree): 0.133796
Internal energy at 0 K (Hartree): -384.568118
Internal energy at 298.15 K (Hartree): -384.560258
Enthalpy at 298.15 K (Hartree): -384.559314
Free energy at 298.15 K (Hartree): -384.600179
Heat capacity at 298.15 K (cal/mol K): 31.05
Atomization energy at 0 K (kcal/mol): -1711.3293671111
Atomization energy at 298.15 K (kcal/mol): -1721.507563091
Atomization enthalpy at 298.15 K (kcal/mol): -1730.990479099
Atomization free energy at 298.15 K (kcal/mol): -1595.563996755