Molecule SMILES: CC1C(C)C1CCC=O
Rotational constants A, B, C (GHz): 2.94477, 0.74432, 0.69861
Dipole moment mu (Debye): 2.8589
Isotropic polarizability alpha (Bohr^3): 87.33
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): -0.0185
HOMO-LUMO gap (Hartree): 0.2264
Electronic spatial extent r2 (Bohr^2): 1729.5019
Zero-point vibrational energy (Hartree): 0.20328
Internal energy at 0 K (Hartree): -388.293719
Internal energy at 298.15 K (Hartree): -388.282898
Enthalpy at 298.15 K (Hartree): -388.281954
Free energy at 298.15 K (Hartree): -388.330887
Heat capacity at 298.15 K (cal/mol K): 38.349
Atomization energy at 0 K (kcal/mol): -2165.6226652781
Atomization energy at 298.15 K (kcal/mol): -2179.2741235731
Atomization enthalpy at 298.15 K (kcal/mol): -2192.315015611
Atomization free energy at 298.15 K (kcal/mol): -2012.9490980691