Molecule SMILES: CCC1C2CC1(CO)O2
Rotational constants A, B, C (GHz): 3.39279, 1.01029, 0.90889
Dipole moment mu (Debye): 2.3383
Isotropic polarizability alpha (Bohr^3): 78.9
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): 0.0705
HOMO-LUMO gap (Hartree): 0.3113
Electronic spatial extent r2 (Bohr^2): 1378.2413
Zero-point vibrational energy (Hartree): 0.181476
Internal energy at 0 K (Hartree): -424.157063
Internal energy at 298.15 K (Hartree): -424.147809
Enthalpy at 298.15 K (Hartree): -424.146864
Free energy at 298.15 K (Hartree): -424.191433
Heat capacity at 298.15 K (cal/mol K): 34.872
Atomization energy at 0 K (kcal/mol): -1943.5365625251
Atomization energy at 298.15 K (kcal/mol): -1956.3935944261
Atomization enthalpy at 298.15 K (kcal/mol): -1968.247866945
Atomization free energy at 298.15 K (kcal/mol): -1802.2221632341