Molecule SMILES: C1CC23NC2CCC3O1
Rotational constants A, B, C (GHz): 2.76097, 1.79682, 1.32541
Dipole moment mu (Debye): 0.4572
Isotropic polarizability alpha (Bohr^3): 77.5
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): 0.0767
HOMO-LUMO gap (Hartree): 0.3151
Electronic spatial extent r2 (Bohr^2): 1011.6884
Zero-point vibrational energy (Hartree): 0.174566
Internal energy at 0 K (Hartree): -403.142866
Internal energy at 298.15 K (Hartree): -403.135481
Enthalpy at 298.15 K (Hartree): -403.134537
Free energy at 298.15 K (Hartree): -403.174956
Heat capacity at 298.15 K (cal/mol K): 29.338
Atomization energy at 0 K (kcal/mol): -1922.6994986711
Atomization energy at 298.15 K (kcal/mol): -1935.8407921491
Atomization enthalpy at 298.15 K (kcal/mol): -1947.102696172
Atomization free energy at 298.15 K (kcal/mol): -1786.587776499