Molecule SMILES: OC1C2C3NC2C13O
Rotational constants A, B, C (GHz): 3.4816, 2.26132, 1.72498
Dipole moment mu (Debye): 3.2737
Isotropic polarizability alpha (Bohr^3): 60.73
HOMO energy (Hartree): -0.2223
LUMO energy (Hartree): 0.0671
HOMO-LUMO gap (Hartree): 0.2894
Electronic spatial extent r2 (Bohr^2): 766.2181
Zero-point vibrational energy (Hartree): 0.118867
Internal energy at 0 K (Hartree): -399.689827
Internal energy at 298.15 K (Hartree): -399.683059
Enthalpy at 298.15 K (Hartree): -399.682115
Free energy at 298.15 K (Hartree): -399.720344
Heat capacity at 298.15 K (cal/mol K): 26.663
Atomization energy at 0 K (kcal/mol): -1406.270886833
Atomization energy at 298.15 K (kcal/mol): -1415.3553346261
Atomization enthalpy at 298.15 K (kcal/mol): -1423.652886133
Atomization free energy at 298.15 K (kcal/mol): -1304.785111281