Molecule SMILES: CC12C3C1C(=O)C2C3O
Rotational constants A, B, C (GHz): 2.37039, 1.67956, 1.24977
Dipole moment mu (Debye): 2.587
Isotropic polarizability alpha (Bohr^3): 73.08
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): 0.0066
HOMO-LUMO gap (Hartree): 0.2414
Electronic spatial extent r2 (Bohr^2): 1039.0783
Zero-point vibrational energy (Hartree): 0.135141
Internal energy at 0 K (Hartree): -421.79556
Internal energy at 298.15 K (Hartree): -421.787561
Enthalpy at 298.15 K (Hartree): -421.786617
Free energy at 298.15 K (Hartree): -421.827891
Heat capacity at 298.15 K (cal/mol K): 30.841
Atomization energy at 0 K (kcal/mol): -1717.3754163261
Atomization energy at 298.15 K (kcal/mol): -1727.465761046
Atomization enthalpy at 298.15 K (kcal/mol): -1736.948677054
Atomization free energy at 298.15 K (kcal/mol): -1601.5234497281