Molecule SMILES: CC1OCC2NC12CO
Rotational constants A, B, C (GHz): 2.54052, 1.51122, 1.13629
Dipole moment mu (Debye): 4.065
Isotropic polarizability alpha (Bohr^3): 75.44
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): 0.0563
HOMO-LUMO gap (Hartree): 0.2934
Electronic spatial extent r2 (Bohr^2): 1130.8242
Zero-point vibrational energy (Hartree): 0.171041
Internal energy at 0 K (Hartree): -440.259204
Internal energy at 298.15 K (Hartree): -440.2503
Enthalpy at 298.15 K (Hartree): -440.249356
Free energy at 298.15 K (Hartree): -440.292664
Heat capacity at 298.15 K (cal/mol K): 33.674
Atomization energy at 0 K (kcal/mol): -1859.0267879501
Atomization energy at 298.15 K (kcal/mol): -1871.2142677481
Atomization enthalpy at 298.15 K (kcal/mol): -1882.476171771
Atomization free energy at 298.15 K (kcal/mol): -1723.518729436