Molecule SMILES: CC1COCC(C)C1C
Rotational constants A, B, C (GHz): 2.15327, 1.46023, 1.03291
Dipole moment mu (Debye): 1.3466
Isotropic polarizability alpha (Bohr^3): 88.07
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): 0.0739
HOMO-LUMO gap (Hartree): 0.3121
Electronic spatial extent r2 (Bohr^2): 1297.8676
Zero-point vibrational energy (Hartree): 0.229669
Internal energy at 0 K (Hartree): -389.510647
Internal energy at 298.15 K (Hartree): -389.500861
Enthalpy at 298.15 K (Hartree): -389.499917
Free energy at 298.15 K (Hartree): -389.544376
Heat capacity at 298.15 K (cal/mol K): 38.302
Atomization energy at 0 K (kcal/mol): -2301.4043177161
Atomization energy at 298.15 K (kcal/mol): -2317.482353314
Atomization enthalpy at 298.15 K (kcal/mol): -2331.709237362
Atomization free energy at 298.15 K (kcal/mol): -2133.201785284