Molecule SMILES: CC12C3CC1C(=O)C2O3
Rotational constants A, B, C (GHz): 2.47318, 1.71858, 1.5702
Dipole moment mu (Debye): 3.7133
Isotropic polarizability alpha (Bohr^3): 71.95
HOMO energy (Hartree): -0.2295
LUMO energy (Hartree): -0.0297
HOMO-LUMO gap (Hartree): 0.1997
Electronic spatial extent r2 (Bohr^2): 951.9443
Zero-point vibrational energy (Hartree): 0.135898
Internal energy at 0 K (Hartree): -421.792854
Internal energy at 298.15 K (Hartree): -421.785459
Enthalpy at 298.15 K (Hartree): -421.784515
Free energy at 298.15 K (Hartree): -421.824552
Heat capacity at 298.15 K (cal/mol K): 28.877
Atomization energy at 0 K (kcal/mol): -1715.677376972
Atomization energy at 298.15 K (kcal/mol): -1726.1467371281
Atomization enthalpy at 298.15 K (kcal/mol): -1735.629653136
Atomization free energy at 298.15 K (kcal/mol): -1599.4281971771