Molecule SMILES: CC(O)CC1=CC=NN1
Rotational constants A, B, C (GHz): 4.36503, 0.95094, 0.81035
Dipole moment mu (Debye): 4.1853
Isotropic polarizability alpha (Bohr^3): 77.97
HOMO energy (Hartree): -0.2263
LUMO energy (Hartree): 0.0305
HOMO-LUMO gap (Hartree): 0.2568
Electronic spatial extent r2 (Bohr^2): 1413.9443
Zero-point vibrational energy (Hartree): 0.160832
Internal energy at 0 K (Hartree): -419.236302
Internal energy at 298.15 K (Hartree): -419.227594
Enthalpy at 298.15 K (Hartree): -419.22665
Free energy at 298.15 K (Hartree): -419.26996
Heat capacity at 298.15 K (cal/mol K): 32.766
Atomization energy at 0 K (kcal/mol): -1832.7272582511
Atomization energy at 298.15 K (kcal/mol): -1844.1491770691
Atomization enthalpy at 298.15 K (kcal/mol): -1854.818085087
Atomization free energy at 298.15 K (kcal/mol): -1703.9768441581