Molecule SMILES: CC#CC12CC1(O)CO2
Rotational constants A, B, C (GHz): 3.17243, 0.97546, 0.87383
Dipole moment mu (Debye): 2.1899
Isotropic polarizability alpha (Bohr^3): 81.55
HOMO energy (Hartree): -0.2139
LUMO energy (Hartree): 0.0244
HOMO-LUMO gap (Hartree): 0.2383
Electronic spatial extent r2 (Bohr^2): 1397.4115
Zero-point vibrational energy (Hartree): 0.132979
Internal energy at 0 K (Hartree): -421.751419
Internal energy at 298.15 K (Hartree): -421.742
Enthalpy at 298.15 K (Hartree): -421.741056
Free energy at 298.15 K (Hartree): -421.787143
Heat capacity at 298.15 K (cal/mol K): 33.571
Atomization energy at 0 K (kcal/mol): -1689.6765415571
Atomization energy at 298.15 K (kcal/mol): -1698.8758234971
Atomization enthalpy at 298.15 K (kcal/mol): -1708.3587395051
Atomization free energy at 298.15 K (kcal/mol): -1575.9537129961