Molecule SMILES: CC(CO)C12CC1CC2
Rotational constants A, B, C (GHz): 3.25381, 0.99274, 0.92352
Dipole moment mu (Debye): 1.1533
Isotropic polarizability alpha (Bohr^3): 85.56
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): 0.079
HOMO-LUMO gap (Hartree): 0.3244
Electronic spatial extent r2 (Bohr^2): 1393.5223
Zero-point vibrational energy (Hartree): 0.205135
Internal energy at 0 K (Hartree): -388.261081
Internal energy at 298.15 K (Hartree): -388.251303
Enthalpy at 298.15 K (Hartree): -388.250359
Free energy at 298.15 K (Hartree): -388.295853
Heat capacity at 298.15 K (cal/mol K): 36.958
Atomization energy at 0 K (kcal/mol): -2145.142026536
Atomization energy at 298.15 K (kcal/mol): -2159.447976718
Atomization enthalpy at 298.15 K (kcal/mol): -2172.488868756
Atomization free energy at 298.15 K (kcal/mol): -1990.964947763