Molecule SMILES: NC1=NOC=C1C1CO1
Rotational constants A, B, C (GHz): 3.10566, 1.29694, 0.97123
Dipole moment mu (Debye): 3.1383
Isotropic polarizability alpha (Bohr^3): 67.64
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): -0.0029
HOMO-LUMO gap (Hartree): 0.2344
Electronic spatial extent r2 (Bohr^2): 1156.7144
Zero-point vibrational energy (Hartree): 0.113356
Internal energy at 0 K (Hartree): -453.909004
Internal energy at 298.15 K (Hartree): -453.901218
Enthalpy at 298.15 K (Hartree): -453.900274
Free energy at 298.15 K (Hartree): -453.942028
Heat capacity at 298.15 K (cal/mol K): 28.692
Atomization energy at 0 K (kcal/mol): -1491.354204634
Atomization energy at 298.15 K (kcal/mol): -1499.799848265
Atomization enthalpy at 298.15 K (kcal/mol): -1508.096772263
Atomization free energy at 298.15 K (kcal/mol): -1388.691849707