Molecule SMILES: C1CC1C12CC3C1OC23
Rotational constants A, B, C (GHz): 3.61758, 1.30992, 1.1793
Dipole moment mu (Debye): 1.8342
Isotropic polarizability alpha (Bohr^3): 79.21
HOMO energy (Hartree): -0.2289
LUMO energy (Hartree): 0.0745
HOMO-LUMO gap (Hartree): 0.3033
Electronic spatial extent r2 (Bohr^2): 1105.9179
Zero-point vibrational energy (Hartree): 0.159531
Internal energy at 0 K (Hartree): -385.780065
Internal energy at 298.15 K (Hartree): -385.772712
Enthalpy at 298.15 K (Hartree): -385.771768
Free energy at 298.15 K (Hartree): -385.812151
Heat capacity at 298.15 K (cal/mol K): 29.508
Atomization energy at 0 K (kcal/mol): -1843.98539722
Atomization energy at 298.15 K (kcal/mol): -1856.2588457511
Atomization enthalpy at 298.15 K (kcal/mol): -1866.927753769
Atomization free energy at 298.15 K (kcal/mol): -1714.864752817