Molecule SMILES: O=C1CC=C2C3NC3C12
Rotational constants A, B, C (GHz): 3.07568, 1.66724, 1.26235
Dipole moment mu (Debye): 3.4708
Isotropic polarizability alpha (Bohr^3): 75.21
HOMO energy (Hartree): -0.2272
LUMO energy (Hartree): -0.0142
HOMO-LUMO gap (Hartree): 0.213
Electronic spatial extent r2 (Bohr^2): 982.0669
Zero-point vibrational energy (Hartree): 0.125146
Internal energy at 0 K (Hartree): -400.692214
Internal energy at 298.15 K (Hartree): -400.685311
Enthalpy at 298.15 K (Hartree): -400.684367
Free energy at 298.15 K (Hartree): -400.723619
Heat capacity at 298.15 K (cal/mol K): 27.444
Atomization energy at 0 K (kcal/mol): -1640.596552631
Atomization energy at 298.15 K (kcal/mol): -1650.4860944711
Atomization enthalpy at 298.15 K (kcal/mol): -1659.376014474
Atomization free energy at 298.15 K (kcal/mol): -1530.7969103381