Molecule SMILES: CC1OC2C(C=O)C12C
Rotational constants A, B, C (GHz): 2.11024, 1.39861, 1.19671
Dipole moment mu (Debye): 3.6093
Isotropic polarizability alpha (Bohr^3): 77.46
HOMO energy (Hartree): -0.2305
LUMO energy (Hartree): -0.0209
HOMO-LUMO gap (Hartree): 0.2096
Electronic spatial extent r2 (Bohr^2): 1164.913
Zero-point vibrational energy (Hartree): 0.156871
Internal energy at 0 K (Hartree): -422.998713
Internal energy at 298.15 K (Hartree): -422.989591
Enthalpy at 298.15 K (Hartree): -422.988646
Free energy at 298.15 K (Hartree): -423.032487
Heat capacity at 298.15 K (cal/mol K): 33.739
Atomization energy at 0 K (kcal/mol): -1844.5131322891
Atomization energy at 298.15 K (kcal/mol): -1855.6758898901
Atomization enthalpy at 298.15 K (kcal/mol): -1866.344170399
Atomization free energy at 298.15 K (kcal/mol): -1716.195699406