Molecule SMILES: CC12OC3(CO)C1CC23
Rotational constants A, B, C (GHz): 3.14267, 1.37724, 1.14605
Dipole moment mu (Debye): 2.2478
Isotropic polarizability alpha (Bohr^3): 75.64
HOMO energy (Hartree): -0.2352
LUMO energy (Hartree): 0.0762
HOMO-LUMO gap (Hartree): 0.3113
Electronic spatial extent r2 (Bohr^2): 1124.6935
Zero-point vibrational energy (Hartree): 0.157836
Internal energy at 0 K (Hartree): -422.940409
Internal energy at 298.15 K (Hartree): -422.931998
Enthalpy at 298.15 K (Hartree): -422.931054
Free energy at 298.15 K (Hartree): -422.97324
Heat capacity at 298.15 K (cal/mol K): 32.601
Atomization energy at 0 K (kcal/mol): -1807.926847553
Atomization energy at 298.15 K (kcal/mol): -1819.535764053
Atomization enthalpy at 298.15 K (kcal/mol): -1830.204672071
Atomization free energy at 298.15 K (kcal/mol): -1679.017673683