Molecule SMILES: CC1OC23CC(C12)C3=O
Rotational constants A, B, C (GHz): 3.92094, 1.31683, 1.21795
Dipole moment mu (Debye): 3.5477
Isotropic polarizability alpha (Bohr^3): 74.11
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): 0.0015
HOMO-LUMO gap (Hartree): 0.2437
Electronic spatial extent r2 (Bohr^2): 1052.9473
Zero-point vibrational energy (Hartree): 0.135007
Internal energy at 0 K (Hartree): -421.708116
Internal energy at 298.15 K (Hartree): -421.700529
Enthalpy at 298.15 K (Hartree): -421.699584
Free energy at 298.15 K (Hartree): -421.739985
Heat capacity at 298.15 K (cal/mol K): 29.756
Atomization energy at 0 K (kcal/mol): -1662.5035193301
Atomization energy at 298.15 K (kcal/mol): -1672.8523977581
Atomization enthalpy at 298.15 K (kcal/mol): -1682.334686257
Atomization free energy at 298.15 K (kcal/mol): -1546.361643574