Molecule SMILES: CC1C2COC(C)C12O
Rotational constants A, B, C (GHz): 1.81744, 1.74579, 1.51486
Dipole moment mu (Debye): 1.3554
Isotropic polarizability alpha (Bohr^3): 77.95
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): 0.0716
HOMO-LUMO gap (Hartree): 0.3176
Electronic spatial extent r2 (Bohr^2): 1076.063
Zero-point vibrational energy (Hartree): 0.181919
Internal energy at 0 K (Hartree): -424.22059
Internal energy at 298.15 K (Hartree): -424.211451
Enthalpy at 298.15 K (Hartree): -424.210507
Free energy at 298.15 K (Hartree): -424.253598
Heat capacity at 298.15 K (cal/mol K): 35.459
Atomization energy at 0 K (kcal/mol): -1983.4003267681
Atomization energy at 298.15 K (kcal/mol): -1996.329522204
Atomization enthalpy at 298.15 K (kcal/mol): -2008.1844222321
Atomization free energy at 298.15 K (kcal/mol): -1841.231260219