Molecule SMILES: CC1OC2(C)COCC12
Rotational constants A, B, C (GHz): 2.24207, 1.82155, 1.3274
Dipole moment mu (Debye): 2.1035
Isotropic polarizability alpha (Bohr^3): 77.57
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): 0.084
HOMO-LUMO gap (Hartree): 0.3272
Electronic spatial extent r2 (Bohr^2): 1068.2035
Zero-point vibrational energy (Hartree): 0.182782
Internal energy at 0 K (Hartree): -424.228765
Internal energy at 298.15 K (Hartree): -424.220271
Enthalpy at 298.15 K (Hartree): -424.219327
Free energy at 298.15 K (Hartree): -424.261372
Heat capacity at 298.15 K (cal/mol K): 33.276
Atomization energy at 0 K (kcal/mol): -1988.5302128431
Atomization energy at 298.15 K (kcal/mol): -2001.8641515841
Atomization enthalpy at 298.15 K (kcal/mol): -2013.719051612
Atomization free energy at 298.15 K (kcal/mol): -1846.109515185