Molecule SMILES: N=C1NC=COC1=O
Rotational constants A, B, C (GHz): 3.33548, 2.52352, 1.43662
Dipole moment mu (Debye): 4.5182
Isotropic polarizability alpha (Bohr^3): 60.3
HOMO energy (Hartree): -0.2207
LUMO energy (Hartree): -0.0498
HOMO-LUMO gap (Hartree): 0.1709
Electronic spatial extent r2 (Bohr^2): 781.6267
Zero-point vibrational energy (Hartree): 0.085862
Internal energy at 0 K (Hartree): -414.702156
Internal energy at 298.15 K (Hartree): -414.695793
Enthalpy at 298.15 K (Hartree): -414.694848
Free energy at 298.15 K (Hartree): -414.732776
Heat capacity at 298.15 K (cal/mol K): 23.908
Atomization energy at 0 K (kcal/mol): -1265.745893864
Atomization energy at 298.15 K (kcal/mol): -1272.418197061
Atomization enthalpy at 298.15 K (kcal/mol): -1278.936133044
Atomization free energy at 298.15 K (kcal/mol): -1184.073087478