Molecule SMILES: CC1CC2=NCC(=O)N12
Rotational constants A, B, C (GHz): 2.66533, 1.62131, 1.07557
Dipole moment mu (Debye): 3.653
Isotropic polarizability alpha (Bohr^3): 75.35
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): -0.0108
HOMO-LUMO gap (Hartree): 0.2295
Electronic spatial extent r2 (Bohr^2): 1107.0726
Zero-point vibrational energy (Hartree): 0.136879
Internal energy at 0 K (Hartree): -418.035258
Internal energy at 298.15 K (Hartree): -418.027345
Enthalpy at 298.15 K (Hartree): -418.026401
Free energy at 298.15 K (Hartree): -418.068241
Heat capacity at 298.15 K (cal/mol K): 29.475
Atomization energy at 0 K (kcal/mol): -1706.9129587691
Atomization energy at 298.15 K (kcal/mol): -1717.0566417541
Atomization enthalpy at 298.15 K (kcal/mol): -1726.5395577621
Atomization free energy at 298.15 K (kcal/mol): -1591.109937873