Molecule SMILES: O1C2C3C1C21OC=NC31
Rotational constants A, B, C (GHz): 4.22967, 1.74913, 1.50176
Dipole moment mu (Debye): 0.8506
Isotropic polarizability alpha (Bohr^3): 64.04
HOMO energy (Hartree): -0.2527
LUMO energy (Hartree): -0.0033
HOMO-LUMO gap (Hartree): 0.2494
Electronic spatial extent r2 (Bohr^2): 836.0914
Zero-point vibrational energy (Hartree): 0.101909
Internal energy at 0 K (Hartree): -436.550886
Internal energy at 298.15 K (Hartree): -436.545185
Enthalpy at 298.15 K (Hartree): -436.54424
Free energy at 298.15 K (Hartree): -436.580775
Heat capacity at 298.15 K (cal/mol K): 23.634
Atomization energy at 0 K (kcal/mol): -1415.5787278301
Atomization energy at 298.15 K (kcal/mol): -1424.4448024911
Atomization enthalpy at 298.15 K (kcal/mol): -1432.148102975
Atomization free energy at 298.15 K (kcal/mol): -1317.9427199931