Molecule SMILES: CC1C2OC3(C)C2C13O
Rotational constants A, B, C (GHz): 2.32539, 1.77784, 1.40005
Dipole moment mu (Debye): 0.8136
Isotropic polarizability alpha (Bohr^3): 74.63
HOMO energy (Hartree): -0.2141
LUMO energy (Hartree): 0.0645
HOMO-LUMO gap (Hartree): 0.2786
Electronic spatial extent r2 (Bohr^2): 1024.811
Zero-point vibrational energy (Hartree): 0.157195
Internal energy at 0 K (Hartree): -422.964952
Internal energy at 298.15 K (Hartree): -422.956281
Enthalpy at 298.15 K (Hartree): -422.955337
Free energy at 298.15 K (Hartree): -422.997554
Heat capacity at 298.15 K (cal/mol K): 33.719
Atomization energy at 0 K (kcal/mol): -1823.3278009401
Atomization energy at 298.15 K (kcal/mol): -1834.7735651
Atomization enthalpy at 298.15 K (kcal/mol): -1845.442473118
Atomization free energy at 298.15 K (kcal/mol): -1694.274927509