Molecule SMILES: CC1C2(C)COCC12O
Rotational constants A, B, C (GHz): 1.87064, 1.6202, 1.58464
Dipole moment mu (Debye): 1.5951
Isotropic polarizability alpha (Bohr^3): 78.26
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): 0.0709
HOMO-LUMO gap (Hartree): 0.3157
Electronic spatial extent r2 (Bohr^2): 1077.3038
Zero-point vibrational energy (Hartree): 0.181694
Internal energy at 0 K (Hartree): -424.220617
Internal energy at 298.15 K (Hartree): -424.211262
Enthalpy at 298.15 K (Hartree): -424.210317
Free energy at 298.15 K (Hartree): -424.25384
Heat capacity at 298.15 K (cal/mol K): 35.795
Atomization energy at 0 K (kcal/mol): -1983.4172695111
Atomization energy at 298.15 K (kcal/mol): -1996.210923003
Atomization enthalpy at 298.15 K (kcal/mol): -2008.065195522
Atomization free energy at 298.15 K (kcal/mol): -1841.3831173971