Molecule SMILES: CC1(C)COC2CC2C1
Rotational constants A, B, C (GHz): 2.77126, 1.39108, 1.25608
Dipole moment mu (Debye): 1.2515
Isotropic polarizability alpha (Bohr^3): 83.95
HOMO energy (Hartree): -0.2236
LUMO energy (Hartree): 0.0735
HOMO-LUMO gap (Hartree): 0.2971
Electronic spatial extent r2 (Bohr^2): 1150.8342
Zero-point vibrational energy (Hartree): 0.206336
Internal energy at 0 K (Hartree): -388.286242
Internal energy at 298.15 K (Hartree): -388.277387
Enthalpy at 298.15 K (Hartree): -388.276442
Free energy at 298.15 K (Hartree): -388.319
Heat capacity at 298.15 K (cal/mol K): 35.679
Atomization energy at 0 K (kcal/mol): -2160.9307804851
Atomization energy at 298.15 K (kcal/mol): -2175.815921474
Atomization enthalpy at 298.15 K (kcal/mol): -2188.856186003
Atomization free energy at 298.15 K (kcal/mol): -2005.4898985861