Molecule SMILES: CC1C2COC3C2C13C
Rotational constants A, B, C (GHz): 2.41278, 1.83101, 1.44439
Dipole moment mu (Debye): 1.5398
Isotropic polarizability alpha (Bohr^3): 81.21
HOMO energy (Hartree): -0.2204
LUMO energy (Hartree): 0.0902
HOMO-LUMO gap (Hartree): 0.3105
Electronic spatial extent r2 (Bohr^2): 1024.548
Zero-point vibrational energy (Hartree): 0.183482
Internal energy at 0 K (Hartree): -387.070138
Internal energy at 298.15 K (Hartree): -387.06208
Enthalpy at 298.15 K (Hartree): -387.061136
Free energy at 298.15 K (Hartree): -387.102073
Heat capacity at 298.15 K (cal/mol K): 32.461
Atomization energy at 0 K (kcal/mol): -2025.666195463
Atomization energy at 298.15 K (kcal/mol): -2039.274355637
Atomization enthalpy at 298.15 K (kcal/mol): -2051.129255665
Atomization free energy at 298.15 K (kcal/mol): -1883.0798354291