Molecule SMILES: CC1OCC2NC12C
Rotational constants A, B, C (GHz): 2.60814, 2.4532, 1.61662
Dipole moment mu (Debye): 2.8462
Isotropic polarizability alpha (Bohr^3): 71.26
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): 0.0726
HOMO-LUMO gap (Hartree): 0.3067
Electronic spatial extent r2 (Bohr^2): 878.4871
Zero-point vibrational energy (Hartree): 0.165957
Internal energy at 0 K (Hartree): -365.051825
Internal energy at 298.15 K (Hartree): -365.044003
Enthalpy at 298.15 K (Hartree): -365.043059
Free energy at 298.15 K (Hartree): -365.08345
Heat capacity at 298.15 K (cal/mol K): 30.163
Atomization energy at 0 K (kcal/mol): -1769.4185027501
Atomization energy at 298.15 K (kcal/mol): -1781.396394542
Atomization enthalpy at 298.15 K (kcal/mol): -1792.065930069
Atomization free energy at 298.15 K (kcal/mol): -1642.1421072981