Molecule SMILES: CC1C2COCC1(C)O2
Rotational constants A, B, C (GHz): 2.20241, 1.74322, 1.5599
Dipole moment mu (Debye): 1.4473
Isotropic polarizability alpha (Bohr^3): 77.48
HOMO energy (Hartree): -0.2314
LUMO energy (Hartree): 0.0824
HOMO-LUMO gap (Hartree): 0.3139
Electronic spatial extent r2 (Bohr^2): 1025.4288
Zero-point vibrational energy (Hartree): 0.182728
Internal energy at 0 K (Hartree): -424.218164
Internal energy at 298.15 K (Hartree): -424.209635
Enthalpy at 298.15 K (Hartree): -424.208691
Free energy at 298.15 K (Hartree): -424.250599
Heat capacity at 298.15 K (cal/mol K): 33.478
Atomization energy at 0 K (kcal/mol): -1981.8779899341
Atomization energy at 298.15 K (kcal/mol): -1995.18996586
Atomization enthalpy at 298.15 K (kcal/mol): -2007.044865888
Atomization free energy at 298.15 K (kcal/mol): -1839.3493607281