Molecule SMILES: CC12CCC1C(CO)O2
Rotational constants A, B, C (GHz): 2.86047, 1.25292, 1.0539
Dipole moment mu (Debye): 2.6816
Isotropic polarizability alpha (Bohr^3): 78.15
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): 0.0658
HOMO-LUMO gap (Hartree): 0.3081
Electronic spatial extent r2 (Bohr^2): 1229.1762
Zero-point vibrational energy (Hartree): 0.18215
Internal energy at 0 K (Hartree): -424.197607
Internal energy at 298.15 K (Hartree): -424.188655
Enthalpy at 298.15 K (Hartree): -424.187711
Free energy at 298.15 K (Hartree): -424.231313
Heat capacity at 298.15 K (cal/mol K): 34.379
Atomization energy at 0 K (kcal/mol): -1968.9782874211
Atomization energy at 298.15 K (kcal/mol): -1982.0248270401
Atomization enthalpy at 298.15 K (kcal/mol): -1993.879727068
Atomization free energy at 298.15 K (kcal/mol): -1827.2472221541