Molecule SMILES: CC1C2(C)OC2C11CO1
Rotational constants A, B, C (GHz): 2.7354, 1.4206, 1.20042
Dipole moment mu (Debye): 0.9113
Isotropic polarizability alpha (Bohr^3): 75.62
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): 0.0751
HOMO-LUMO gap (Hartree): 0.3223
Electronic spatial extent r2 (Bohr^2): 1119.9614
Zero-point vibrational energy (Hartree): 0.156735
Internal energy at 0 K (Hartree): -422.972017
Internal energy at 298.15 K (Hartree): -422.963238
Enthalpy at 298.15 K (Hartree): -422.962294
Free energy at 298.15 K (Hartree): -423.005073
Heat capacity at 298.15 K (cal/mol K): 33.418
Atomization energy at 0 K (kcal/mol): -1827.7611520251
Atomization energy at 298.15 K (kcal/mol): -1839.139145213
Atomization enthalpy at 298.15 K (kcal/mol): -1849.808053231
Atomization free energy at 298.15 K (kcal/mol): -1698.99316768