Molecule SMILES: CC(=O)N1N=COC1=N
Rotational constants A, B, C (GHz): 2.90325, 1.62188, 1.04727
Dipole moment mu (Debye): 4.411
Isotropic polarizability alpha (Bohr^3): 66.74
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): -0.0308
HOMO-LUMO gap (Hartree): 0.2116
Electronic spatial extent r2 (Bohr^2): 1060.8788
Zero-point vibrational energy (Hartree): 0.100448
Internal energy at 0 K (Hartree): -470.03553
Internal energy at 298.15 K (Hartree): -470.027598
Enthalpy at 298.15 K (Hartree): -470.026653
Free energy at 298.15 K (Hartree): -470.068559
Heat capacity at 298.15 K (cal/mol K): 28.469
Atomization energy at 0 K (kcal/mol): -1422.146237024
Atomization energy at 298.15 K (kcal/mol): -1429.611084088
Atomization enthalpy at 298.15 K (kcal/mol): -1437.314384572
Atomization free energy at 298.15 K (kcal/mol): -1325.864393609