Molecule SMILES: CC1OCCC2NC12C
Rotational constants A, B, C (GHz): 2.14151, 1.80709, 1.22473
Dipole moment mu (Debye): 2.5182
Isotropic polarizability alpha (Bohr^3): 82.05
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): 0.0716
HOMO-LUMO gap (Hartree): 0.3076
Electronic spatial extent r2 (Bohr^2): 1125.0732
Zero-point vibrational energy (Hartree): 0.195295
Internal energy at 0 K (Hartree): -404.34129
Internal energy at 298.15 K (Hartree): -404.332523
Enthalpy at 298.15 K (Hartree): -404.331579
Free energy at 298.15 K (Hartree): -404.374122
Heat capacity at 298.15 K (cal/mol K): 34.646
Atomization energy at 0 K (kcal/mol): -2046.8697245731
Atomization energy at 298.15 K (kcal/mol): -2060.920906101
Atomization enthalpy at 298.15 K (kcal/mol): -2073.368802134
Atomization free energy at 298.15 K (kcal/mol): -1897.852652307