Molecule SMILES: O=C1CC2C3NC3C12
Rotational constants A, B, C (GHz): 4.10153, 2.05096, 1.81865
Dipole moment mu (Debye): 4.0909
Isotropic polarizability alpha (Bohr^3): 64.16
HOMO energy (Hartree): -0.222
LUMO energy (Hartree): -0.0148
HOMO-LUMO gap (Hartree): 0.2071
Electronic spatial extent r2 (Bohr^2): 756.1089
Zero-point vibrational energy (Hartree): 0.11962
Internal energy at 0 K (Hartree): -362.605335
Internal energy at 298.15 K (Hartree): -362.599166
Enthalpy at 298.15 K (Hartree): -362.598222
Free energy at 298.15 K (Hartree): -362.635574
Heat capacity at 298.15 K (cal/mol K): 24.64
Atomization energy at 0 K (kcal/mol): -1489.9272491681
Atomization energy at 298.15 K (kcal/mol): -1499.3882023611
Atomization enthalpy at 298.15 K (kcal/mol): -1507.685753868
Atomization free energy at 298.15 K (kcal/mol): -1388.5230497861