Molecule SMILES: CC#CC12CC1(C)OC2
Rotational constants A, B, C (GHz): 3.22076, 0.94433, 0.85735
Dipole moment mu (Debye): 1.7395
Isotropic polarizability alpha (Bohr^3): 87.8
HOMO energy (Hartree): -0.2172
LUMO energy (Hartree): 0.0399
HOMO-LUMO gap (Hartree): 0.2571
Electronic spatial extent r2 (Bohr^2): 1451.8122
Zero-point vibrational energy (Hartree): 0.156827
Internal energy at 0 K (Hartree): -385.83543
Internal energy at 298.15 K (Hartree): -385.825742
Enthalpy at 298.15 K (Hartree): -385.824797
Free energy at 298.15 K (Hartree): -385.871885
Heat capacity at 298.15 K (cal/mol K): 34.712
Atomization energy at 0 K (kcal/mol): -1878.727433005
Atomization energy at 298.15 K (kcal/mol): -1889.5356480211
Atomization enthalpy at 298.15 K (kcal/mol): -1900.20392853
Atomization free energy at 298.15 K (kcal/mol): -1752.3483754231