Molecule SMILES: CC12CC1C1COCC21
Rotational constants A, B, C (GHz): 3.1601, 1.47891, 1.31849
Dipole moment mu (Debye): 1.661
Isotropic polarizability alpha (Bohr^3): 81.46
HOMO energy (Hartree): -0.226
LUMO energy (Hartree): 0.0863
HOMO-LUMO gap (Hartree): 0.3123
Electronic spatial extent r2 (Bohr^2): 1067.9315
Zero-point vibrational energy (Hartree): 0.184508
Internal energy at 0 K (Hartree): -387.06809
Internal energy at 298.15 K (Hartree): -387.060306
Enthalpy at 298.15 K (Hartree): -387.059362
Free energy at 298.15 K (Hartree): -387.099976
Heat capacity at 298.15 K (cal/mol K): 31.401
Atomization energy at 0 K (kcal/mol): -2024.381057031
Atomization energy at 298.15 K (kcal/mol): -2038.1611546711
Atomization enthalpy at 298.15 K (kcal/mol): -2050.016054699
Atomization free energy at 298.15 K (kcal/mol): -1881.7639490561