Molecule SMILES: OC12C3CC1C1(CC1)C23
Rotational constants A, B, C (GHz): 3.04849, 1.53317, 1.28647
Dipole moment mu (Debye): 1.3053
Isotropic polarizability alpha (Bohr^3): 79.66
HOMO energy (Hartree): -0.2296
LUMO energy (Hartree): 0.0747
HOMO-LUMO gap (Hartree): 0.3043
Electronic spatial extent r2 (Bohr^2): 1042.7358
Zero-point vibrational energy (Hartree): 0.159661
Internal energy at 0 K (Hartree): -385.812245
Internal energy at 298.15 K (Hartree): -385.804745
Enthalpy at 298.15 K (Hartree): -385.803801
Free energy at 298.15 K (Hartree): -385.843717
Heat capacity at 298.15 K (cal/mol K): 31.058
Atomization energy at 0 K (kcal/mol): -1864.1786368401
Atomization energy at 298.15 K (kcal/mol): -1876.3598415481
Atomization enthalpy at 298.15 K (kcal/mol): -1887.028749566
Atomization free energy at 298.15 K (kcal/mol): -1734.672701911