Molecule SMILES: CC(O)C(C)(C)N1CC1
Rotational constants A, B, C (GHz): 2.38997, 1.23029, 1.11155
Dipole moment mu (Debye): 0.9632
Isotropic polarizability alpha (Bohr^3): 85.19
HOMO energy (Hartree): -0.2249
LUMO energy (Hartree): 0.0724
HOMO-LUMO gap (Hartree): 0.2973
Electronic spatial extent r2 (Bohr^2): 1278.3432
Zero-point vibrational energy (Hartree): 0.214294
Internal energy at 0 K (Hartree): -405.518334
Internal energy at 298.15 K (Hartree): -405.507443
Enthalpy at 298.15 K (Hartree): -405.506499
Free energy at 298.15 K (Hartree): -405.553952
Heat capacity at 298.15 K (cal/mol K): 41.247
Atomization energy at 0 K (kcal/mol): -2157.623808055
Atomization energy at 298.15 K (kcal/mol): -2172.1192659551
Atomization enthalpy at 298.15 K (kcal/mol): -2185.753153998
Atomization free energy at 298.15 K (kcal/mol): -1996.984014091