Molecule SMILES: CC12CC1NC(CO)=N2
Rotational constants A, B, C (GHz): 3.23794, 1.21465, 0.99006
Dipole moment mu (Debye): 3.6712
Isotropic polarizability alpha (Bohr^3): 76.94
HOMO energy (Hartree): -0.2252
LUMO energy (Hartree): 0.0231
HOMO-LUMO gap (Hartree): 0.2483
Electronic spatial extent r2 (Bohr^2): 1234.8162
Zero-point vibrational energy (Hartree): 0.159191
Internal energy at 0 K (Hartree): -419.207774
Internal energy at 298.15 K (Hartree): -419.198935
Enthalpy at 298.15 K (Hartree): -419.197991
Free energy at 298.15 K (Hartree): -419.241113
Heat capacity at 298.15 K (cal/mol K): 33.651
Atomization energy at 0 K (kcal/mol): -1814.825681499
Atomization energy at 298.15 K (kcal/mol): -1826.1653966381
Atomization enthalpy at 298.15 K (kcal/mol): -1836.834304656
Atomization free energy at 298.15 K (kcal/mol): -1685.875092035