Molecule SMILES: CCC(CO)CN1CC1
Rotational constants A, B, C (GHz): 2.79253, 0.92631, 0.75881
Dipole moment mu (Debye): 2.9781
Isotropic polarizability alpha (Bohr^3): 86.52
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): 0.0826
HOMO-LUMO gap (Hartree): 0.3255
Electronic spatial extent r2 (Bohr^2): 1600.6451
Zero-point vibrational energy (Hartree): 0.21682
Internal energy at 0 K (Hartree): -405.51439
Internal energy at 298.15 K (Hartree): -405.503968
Enthalpy at 298.15 K (Hartree): -405.503024
Free energy at 298.15 K (Hartree): -405.550337
Heat capacity at 298.15 K (cal/mol K): 38.36
Atomization energy at 0 K (kcal/mol): -2155.1489125591
Atomization energy at 298.15 K (kcal/mol): -2169.93867218
Atomization enthalpy at 298.15 K (kcal/mol): -2183.572560223
Atomization free energy at 298.15 K (kcal/mol): -1994.715569056