Molecule SMILES: CC1CC2=CC(O)=NN12
Rotational constants A, B, C (GHz): 4.41927, 1.16463, 0.95868
Dipole moment mu (Debye): 2.6875
Isotropic polarizability alpha (Bohr^3): 76.52
HOMO energy (Hartree): -0.2109
LUMO energy (Hartree): 0.0276
HOMO-LUMO gap (Hartree): 0.2384
Electronic spatial extent r2 (Bohr^2): 1209.5946
Zero-point vibrational energy (Hartree): 0.137496
Internal energy at 0 K (Hartree): -418.002289
Internal energy at 298.15 K (Hartree): -417.994477
Enthalpy at 298.15 K (Hartree): -417.993533
Free energy at 298.15 K (Hartree): -418.034692
Heat capacity at 298.15 K (cal/mol K): 29.943
Atomization energy at 0 K (kcal/mol): -1686.2246145481
Atomization energy at 298.15 K (kcal/mol): -1696.4316759421
Atomization enthalpy at 298.15 K (kcal/mol): -1705.9145919501
Atomization free energy at 298.15 K (kcal/mol): -1570.0576384321