Molecule SMILES: OCC#CC12CC1CO2
Rotational constants A, B, C (GHz): 5.05696, 0.69647, 0.66677
Dipole moment mu (Debye): 1.6799
Isotropic polarizability alpha (Bohr^3): 81.72
HOMO energy (Hartree): -0.2297
LUMO energy (Hartree): 0.0116
HOMO-LUMO gap (Hartree): 0.2413
Electronic spatial extent r2 (Bohr^2): 1688.8533
Zero-point vibrational energy (Hartree): 0.134587
Internal energy at 0 K (Hartree): -421.741113
Internal energy at 298.15 K (Hartree): -421.732233
Enthalpy at 298.15 K (Hartree): -421.731289
Free energy at 298.15 K (Hartree): -421.776027
Heat capacity at 298.15 K (cal/mol K): 32
Atomization energy at 0 K (kcal/mol): -1683.2094338031
Atomization energy at 298.15 K (kcal/mol): -1692.7469430941
Atomization enthalpy at 298.15 K (kcal/mol): -1702.229859102
Atomization free energy at 298.15 K (kcal/mol): -1568.9783229521