Molecule SMILES: OC1CC23CNC2C1O3
Rotational constants A, B, C (GHz): 3.81054, 1.392, 1.33121
Dipole moment mu (Debye): 1.455
Isotropic polarizability alpha (Bohr^3): 71.89
HOMO energy (Hartree): -0.233
LUMO energy (Hartree): 0.0344
HOMO-LUMO gap (Hartree): 0.2674
Electronic spatial extent r2 (Bohr^2): 1001.4415
Zero-point vibrational energy (Hartree): 0.14896
Internal energy at 0 K (Hartree): -438.940949
Internal energy at 298.15 K (Hartree): -438.933934
Enthalpy at 298.15 K (Hartree): -438.93299
Free energy at 298.15 K (Hartree): -438.971982
Heat capacity at 298.15 K (cal/mol K): 29.468
Atomization energy at 0 K (kcal/mol): -1659.661531069
Atomization energy at 298.15 K (kcal/mol): -1671.25726988
Atomization enthalpy at 298.15 K (kcal/mol): -1681.333181893
Atomization free energy at 298.15 K (kcal/mol): -1536.0014699841