Molecule SMILES: CC12CC1NC(=N)C2=O
Rotational constants A, B, C (GHz): 2.65548, 1.70761, 1.18933
Dipole moment mu (Debye): 5.5751
Isotropic polarizability alpha (Bohr^3): 75.57
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): -0.0531
HOMO-LUMO gap (Hartree): 0.1857
Electronic spatial extent r2 (Bohr^2): 1044.4342
Zero-point vibrational energy (Hartree): 0.136641
Internal energy at 0 K (Hartree): -418.025741
Internal energy at 298.15 K (Hartree): -418.017639
Enthalpy at 298.15 K (Hartree): -418.016695
Free energy at 298.15 K (Hartree): -418.058192
Heat capacity at 298.15 K (cal/mol K): 31.111
Atomization energy at 0 K (kcal/mol): -1700.940955616
Atomization energy at 298.15 K (kcal/mol): -1710.9660394
Atomization enthalpy at 298.15 K (kcal/mol): -1720.4489554081
Atomization free energy at 298.15 K (kcal/mol): -1584.8040999321