Molecule SMILES: CC(C)C1CCC1C=O
Rotational constants A, B, C (GHz): 1.99845, 1.37404, 0.9236
Dipole moment mu (Debye): 2.7805
Isotropic polarizability alpha (Bohr^3): 86.04
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): -0.0226
HOMO-LUMO gap (Hartree): 0.2223
Electronic spatial extent r2 (Bohr^2): 1358.1294
Zero-point vibrational energy (Hartree): 0.204106
Internal energy at 0 K (Hartree): -388.298683
Internal energy at 298.15 K (Hartree): -388.288576
Enthalpy at 298.15 K (Hartree): -388.287632
Free energy at 298.15 K (Hartree): -388.333967
Heat capacity at 298.15 K (cal/mol K): 37.345
Atomization energy at 0 K (kcal/mol): -2168.737619954
Atomization energy at 298.15 K (kcal/mol): -2182.8371196751
Atomization enthalpy at 298.15 K (kcal/mol): -2195.878011713
Atomization free energy at 298.15 K (kcal/mol): -2014.881825789