Molecule SMILES: CC12CC1NC(C=O)=N2
Rotational constants A, B, C (GHz): 4.14759, 1.14036, 0.99263
Dipole moment mu (Debye): 2.7832
Isotropic polarizability alpha (Bohr^3): 77.43
HOMO energy (Hartree): -0.2268
LUMO energy (Hartree): -0.0651
HOMO-LUMO gap (Hartree): 0.1617
Electronic spatial extent r2 (Bohr^2): 1197.7157
Zero-point vibrational energy (Hartree): 0.135347
Internal energy at 0 K (Hartree): -418.02035
Internal energy at 298.15 K (Hartree): -418.011934
Enthalpy at 298.15 K (Hartree): -418.010989
Free energy at 298.15 K (Hartree): -418.053242
Heat capacity at 298.15 K (cal/mol K): 31.501
Atomization energy at 0 K (kcal/mol): -1697.5580545971
Atomization energy at 298.15 K (kcal/mol): -1707.3861005551
Atomization enthalpy at 298.15 K (kcal/mol): -1716.868389054
Atomization free energy at 298.15 K (kcal/mol): -1581.6979303821