Molecule SMILES: CC12CC1C(=O)NC=N2
Rotational constants A, B, C (GHz): 2.88954, 1.57379, 1.20803
Dipole moment mu (Debye): 1.6027
Isotropic polarizability alpha (Bohr^3): 74.81
HOMO energy (Hartree): -0.2385
LUMO energy (Hartree): -0.014
HOMO-LUMO gap (Hartree): 0.2245
Electronic spatial extent r2 (Bohr^2): 1042.1272
Zero-point vibrational energy (Hartree): 0.137836
Internal energy at 0 K (Hartree): -418.055797
Internal energy at 298.15 K (Hartree): -418.048175
Enthalpy at 298.15 K (Hartree): -418.047231
Free energy at 298.15 K (Hartree): -418.087639
Heat capacity at 298.15 K (cal/mol K): 29.938
Atomization energy at 0 K (kcal/mol): -1719.8013661201
Atomization energy at 298.15 K (kcal/mol): -1730.1276542241
Atomization enthalpy at 298.15 K (kcal/mol): -1739.6105702321
Atomization free energy at 298.15 K (kcal/mol): -1603.2823574551