Molecule SMILES: CC(CO)C12CC(C1)O2
Rotational constants A, B, C (GHz): 3.21202, 1.0841, 0.96061
Dipole moment mu (Debye): 1.6424
Isotropic polarizability alpha (Bohr^3): 78.48
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): 0.0728
HOMO-LUMO gap (Hartree): 0.3079
Electronic spatial extent r2 (Bohr^2): 1301.9903
Zero-point vibrational energy (Hartree): 0.181338
Internal energy at 0 K (Hartree): -424.157305
Internal energy at 298.15 K (Hartree): -424.148112
Enthalpy at 298.15 K (Hartree): -424.147168
Free energy at 298.15 K (Hartree): -424.191433
Heat capacity at 298.15 K (cal/mol K): 34.912
Atomization energy at 0 K (kcal/mol): -1943.6884197031
Atomization energy at 298.15 K (kcal/mol): -1956.5837296531
Atomization enthalpy at 298.15 K (kcal/mol): -1968.438629681
Atomization free energy at 298.15 K (kcal/mol): -1802.222163234