Molecule SMILES: CC12C(O)C1CC2CO
Rotational constants A, B, C (GHz): 2.22695, 1.27638, 1.12582
Dipole moment mu (Debye): 2.8654
Isotropic polarizability alpha (Bohr^3): 78.56
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): 0.068
HOMO-LUMO gap (Hartree): 0.3057
Electronic spatial extent r2 (Bohr^2): 1229.1491
Zero-point vibrational energy (Hartree): 0.181414
Internal energy at 0 K (Hartree): -424.189561
Internal energy at 298.15 K (Hartree): -424.1799
Enthalpy at 298.15 K (Hartree): -424.178955
Free energy at 298.15 K (Hartree): -424.223641
Heat capacity at 298.15 K (cal/mol K): 36.49
Atomization energy at 0 K (kcal/mol): -1963.9293500071
Atomization energy at 298.15 K (kcal/mol): -1976.530985745
Atomization enthalpy at 298.15 K (kcal/mol): -1988.385258264
Atomization free energy at 298.15 K (kcal/mol): -1822.432973106