Molecule SMILES: CCc1c(oc(=O)[nH]1)C
Rotational constants A, B, C (GHz): 2.37956, 1.33054, 0.90522
Dipole moment mu (Debye): 5.2169
Isotropic polarizability alpha (Bohr^3): 75.88
HOMO energy (Hartree): -0.2045
LUMO energy (Hartree): 0.031
HOMO-LUMO gap (Hartree): 0.2356
Electronic spatial extent r2 (Bohr^2): 1297.8516
Zero-point vibrational energy (Hartree): 0.147027
Internal energy at 0 K (Hartree): -439.161198
Internal energy at 298.15 K (Hartree): -439.151914
Enthalpy at 298.15 K (Hartree): -439.15097
Free energy at 298.15 K (Hartree): -439.195597
Heat capacity at 298.15 K (cal/mol K): 33.439
Atomization energy at 0 K (kcal/mol): -1797.8697608101
Atomization energy at 298.15 K (kcal/mol): -1808.0416817
Atomization enthalpy at 298.15 K (kcal/mol): -1818.117593713
Atomization free energy at 298.15 K (kcal/mol): -1676.3218950191