Molecule SMILES: CC(CO)N1C=CN=N1
Rotational constants A, B, C (GHz): 3.78703, 0.98512, 0.91573
Dipole moment mu (Debye): 3.2134
Isotropic polarizability alpha (Bohr^3): 73.58
HOMO energy (Hartree): -0.2567
LUMO energy (Hartree): 0.0011
HOMO-LUMO gap (Hartree): 0.2578
Electronic spatial extent r2 (Bohr^2): 1308.9904
Zero-point vibrational energy (Hartree): 0.148299
Internal energy at 0 K (Hartree): -435.261302
Internal energy at 298.15 K (Hartree): -435.252486
Enthalpy at 298.15 K (Hartree): -435.251542
Free energy at 298.15 K (Hartree): -435.295829
Heat capacity at 298.15 K (cal/mol K): 31.775
Atomization energy at 0 K (kcal/mol): -1699.810811907
Atomization energy at 298.15 K (kcal/mol): -1710.2757795
Atomization enthalpy at 298.15 K (kcal/mol): -1720.351691513
Atomization free energy at 298.15 K (kcal/mol): -1577.9830771021