Molecule SMILES: C1CC23OCC2NC13
Rotational constants A, B, C (GHz): 3.7955, 2.31986, 1.73927
Dipole moment mu (Debye): 0.796
Isotropic polarizability alpha (Bohr^3): 67.55
HOMO energy (Hartree): -0.2121
LUMO energy (Hartree): 0.0594
HOMO-LUMO gap (Hartree): 0.2715
Electronic spatial extent r2 (Bohr^2): 781.6949
Zero-point vibrational energy (Hartree): 0.143993
Internal energy at 0 K (Hartree): -363.792774
Internal energy at 298.15 K (Hartree): -363.786411
Enthalpy at 298.15 K (Hartree): -363.785467
Free energy at 298.15 K (Hartree): -363.823068
Heat capacity at 298.15 K (cal/mol K): 25.626
Atomization energy at 0 K (kcal/mol): -1607.2042887051
Atomization energy at 298.15 K (kcal/mol): -1618.32061064
Atomization enthalpy at 298.15 K (kcal/mol): -1627.804154157
Atomization free energy at 298.15 K (kcal/mol): -1492.463640546