Molecule SMILES: CC(O)C1(C)C2CCC12
Rotational constants A, B, C (GHz): 2.3737, 1.32363, 1.22584
Dipole moment mu (Debye): 1.5039
Isotropic polarizability alpha (Bohr^3): 84.99
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): 0.0742
HOMO-LUMO gap (Hartree): 0.3144
Electronic spatial extent r2 (Bohr^2): 1205.8176
Zero-point vibrational energy (Hartree): 0.204869
Internal energy at 0 K (Hartree): -388.26154
Internal energy at 298.15 K (Hartree): -388.251839
Enthalpy at 298.15 K (Hartree): -388.250895
Free energy at 298.15 K (Hartree): -388.295677
Heat capacity at 298.15 K (cal/mol K): 37.611
Atomization energy at 0 K (kcal/mol): -2145.4300531671
Atomization energy at 298.15 K (kcal/mol): -2159.784321542
Atomization enthalpy at 298.15 K (kcal/mol): -2172.82521358
Atomization free energy at 298.15 K (kcal/mol): -1990.854506179