Molecule SMILES: O=CC(=O)C12CC(C1)C2
Rotational constants A, B, C (GHz): 3.61194, 1.12073, 0.99183
Dipole moment mu (Debye): 4.3703
Isotropic polarizability alpha (Bohr^3): 74.4
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): -0.0948
HOMO-LUMO gap (Hartree): 0.1482
Electronic spatial extent r2 (Bohr^2): 1204.4525
Zero-point vibrational energy (Hartree): 0.134915
Internal energy at 0 K (Hartree): -421.783502
Internal energy at 298.15 K (Hartree): -421.775335
Enthalpy at 298.15 K (Hartree): -421.774391
Free energy at 298.15 K (Hartree): -421.817743
Heat capacity at 298.15 K (cal/mol K): 29.663
Atomization energy at 0 K (kcal/mol): -1709.8089128041
Atomization energy at 298.15 K (kcal/mol): -1719.793836012
Atomization enthalpy at 298.15 K (kcal/mol): -1729.27675202
Atomization free energy at 298.15 K (kcal/mol): -1595.155488396