Molecule SMILES: CC1CC2OC3CC12C3
Rotational constants A, B, C (GHz): 3.14, 1.53772, 1.30612
Dipole moment mu (Debye): 1.726
Isotropic polarizability alpha (Bohr^3): 82.27
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): 0.0873
HOMO-LUMO gap (Hartree): 0.3231
Electronic spatial extent r2 (Bohr^2): 1058.2526
Zero-point vibrational energy (Hartree): 0.184489
Internal energy at 0 K (Hartree): -387.032419
Internal energy at 298.15 K (Hartree): -387.025059
Enthalpy at 298.15 K (Hartree): -387.024115
Free energy at 298.15 K (Hartree): -387.063729
Heat capacity at 298.15 K (cal/mol K): 31.022
Atomization energy at 0 K (kcal/mol): -2001.9971834921
Atomization energy at 298.15 K (kcal/mol): -2016.0433449481
Atomization enthalpy at 298.15 K (kcal/mol): -2027.898244976
Atomization free energy at 298.15 K (kcal/mol): -1859.0186303331