Molecule SMILES: CC12COCC3CC1C23
Rotational constants A, B, C (GHz): 2.59535, 1.85906, 1.38244
Dipole moment mu (Debye): 1.4302
Isotropic polarizability alpha (Bohr^3): 81.64
HOMO energy (Hartree): -0.2321
LUMO energy (Hartree): 0.0927
HOMO-LUMO gap (Hartree): 0.3248
Electronic spatial extent r2 (Bohr^2): 1017.013
Zero-point vibrational energy (Hartree): 0.185007
Internal energy at 0 K (Hartree): -387.068545
Internal energy at 298.15 K (Hartree): -387.061036
Enthalpy at 298.15 K (Hartree): -387.060092
Free energy at 298.15 K (Hartree): -387.099873
Heat capacity at 298.15 K (cal/mol K): 31.148
Atomization energy at 0 K (kcal/mol): -2024.666573626
Atomization energy at 298.15 K (kcal/mol): -2038.619236241
Atomization enthalpy at 298.15 K (kcal/mol): -2050.474136269
Atomization free energy at 298.15 K (kcal/mol): -1881.699315629