Molecule SMILES: CC12CC1C(=O)C(=N)N2
Rotational constants A, B, C (GHz): 2.88599, 1.4979, 1.16123
Dipole moment mu (Debye): 4.65
Isotropic polarizability alpha (Bohr^3): 75.92
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): -0.0567
HOMO-LUMO gap (Hartree): 0.1781
Electronic spatial extent r2 (Bohr^2): 1078.0498
Zero-point vibrational energy (Hartree): 0.136885
Internal energy at 0 K (Hartree): -418.034169
Internal energy at 298.15 K (Hartree): -418.026216
Enthalpy at 298.15 K (Hartree): -418.025271
Free energy at 298.15 K (Hartree): -418.066367
Heat capacity at 298.15 K (cal/mol K): 31.024
Atomization energy at 0 K (kcal/mol): -1706.2296014681
Atomization energy at 298.15 K (kcal/mol): -1716.348184093
Atomization enthalpy at 298.15 K (kcal/mol): -1725.830472592
Atomization free energy at 298.15 K (kcal/mol): -1589.9339860071