Molecule SMILES: C#CC12CC1COCC2
Rotational constants A, B, C (GHz): 3.13385, 1.28906, 1.12532
Dipole moment mu (Debye): 1.0955
Isotropic polarizability alpha (Bohr^3): 81.77
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): 0.0463
HOMO-LUMO gap (Hartree): 0.2881
Electronic spatial extent r2 (Bohr^2): 1143.1422
Zero-point vibrational energy (Hartree): 0.160092
Internal energy at 0 K (Hartree): -385.847153
Internal energy at 298.15 K (Hartree): -385.839059
Enthalpy at 298.15 K (Hartree): -385.838114
Free energy at 298.15 K (Hartree): -385.879495
Heat capacity at 298.15 K (cal/mol K): 32.141
Atomization energy at 0 K (kcal/mol): -1886.0837210121
Atomization energy at 298.15 K (kcal/mol): -1897.8921853741
Atomization enthalpy at 298.15 K (kcal/mol): -1908.560465883
Atomization free energy at 298.15 K (kcal/mol): -1757.1237189131