Molecule SMILES: CC(O)C1C2CC2C1=O
Rotational constants A, B, C (GHz): 2.52212, 1.43533, 1.19351
Dipole moment mu (Debye): 2.367
Isotropic polarizability alpha (Bohr^3): 75.42
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): -0.0135
HOMO-LUMO gap (Hartree): 0.2274
Electronic spatial extent r2 (Bohr^2): 1123.1269
Zero-point vibrational energy (Hartree): 0.158337
Internal energy at 0 K (Hartree): -423.016549
Internal energy at 298.15 K (Hartree): -423.007792
Enthalpy at 298.15 K (Hartree): -423.006848
Free energy at 298.15 K (Hartree): -423.050143
Heat capacity at 298.15 K (cal/mol K): 33.327
Atomization energy at 0 K (kcal/mol): -1855.7053828131
Atomization energy at 298.15 K (kcal/mol): -1867.097181199
Atomization enthalpy at 298.15 K (kcal/mol): -1877.766089217
Atomization free energy at 298.15 K (kcal/mol): -1727.27499831