Molecule SMILES: CC1CC2=C(NN=C2)O1
Rotational constants A, B, C (GHz): 4.45994, 1.2711, 1.03941
Dipole moment mu (Debye): 2.8557
Isotropic polarizability alpha (Bohr^3): 74.03
HOMO energy (Hartree): -0.2006
LUMO energy (Hartree): 0.0411
HOMO-LUMO gap (Hartree): 0.2418
Electronic spatial extent r2 (Bohr^2): 1132.5555
Zero-point vibrational energy (Hartree): 0.139006
Internal energy at 0 K (Hartree): -418.023758
Internal energy at 298.15 K (Hartree): -418.016298
Enthalpy at 298.15 K (Hartree): -418.015354
Free energy at 298.15 K (Hartree): -418.056059
Heat capacity at 298.15 K (cal/mol K): 28.673
Atomization energy at 0 K (kcal/mol): -1699.696605269
Atomization energy at 298.15 K (kcal/mol): -1710.1245498311
Atomization enthalpy at 298.15 K (kcal/mol): -1719.607465839
Atomization free energy at 298.15 K (kcal/mol): -1583.4656232351