Molecule SMILES: CC12CC1OC(N)=N2
Rotational constants A, B, C (GHz): 4.32045, 1.80979, 1.49282
Dipole moment mu (Debye): 1.4319
Isotropic polarizability alpha (Bohr^3): 65.54
HOMO energy (Hartree): -0.2166
LUMO energy (Hartree): 0.0548
HOMO-LUMO gap (Hartree): 0.2714
Electronic spatial extent r2 (Bohr^2): 869.4555
Zero-point vibrational energy (Hartree): 0.13147
Internal energy at 0 K (Hartree): -379.933233
Internal energy at 298.15 K (Hartree): -379.92603
Enthalpy at 298.15 K (Hartree): -379.925086
Free energy at 298.15 K (Hartree): -379.96412
Heat capacity at 298.15 K (cal/mol K): 28.326
Atomization energy at 0 K (kcal/mol): -1546.739403992
Atomization energy at 298.15 K (kcal/mol): -1556.4394381141
Atomization enthalpy at 298.15 K (kcal/mol): -1565.329985626
Atomization free energy at 298.15 K (kcal/mol): -1438.748242637