Molecule SMILES: C#CC12CC(CCC1)O2
Rotational constants A, B, C (GHz): 3.48946, 1.37431, 1.18461
Dipole moment mu (Debye): 1.8273
Isotropic polarizability alpha (Bohr^3): 81.04
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): 0.0272
HOMO-LUMO gap (Hartree): 0.268
Electronic spatial extent r2 (Bohr^2): 1090.814
Zero-point vibrational energy (Hartree): 0.160362
Internal energy at 0 K (Hartree): -385.852324
Internal energy at 298.15 K (Hartree): -385.844585
Enthalpy at 298.15 K (Hartree): -385.843641
Free energy at 298.15 K (Hartree): -385.884138
Heat capacity at 298.15 K (cal/mol K): 31.432
Atomization energy at 0 K (kcal/mol): -1889.3285700511
Atomization energy at 298.15 K (kcal/mol): -1901.3598001081
Atomization enthalpy at 298.15 K (kcal/mol): -1912.028708126
Atomization free energy at 298.15 K (kcal/mol): -1760.0372432001