Molecule SMILES: OC1C2OC=NC12C#N
Rotational constants A, B, C (GHz): 2.95824, 1.52978, 1.2952
Dipole moment mu (Debye): 3.4162
Isotropic polarizability alpha (Bohr^3): 63
HOMO energy (Hartree): -0.2696
LUMO energy (Hartree): -0.0144
HOMO-LUMO gap (Hartree): 0.2552
Electronic spatial extent r2 (Bohr^2): 955.4334
Zero-point vibrational energy (Hartree): 0.089689
Internal energy at 0 K (Hartree): -452.734919
Internal energy at 298.15 K (Hartree): -452.727646
Enthalpy at 298.15 K (Hartree): -452.726702
Free energy at 298.15 K (Hartree): -452.766651
Heat capacity at 298.15 K (cal/mol K): 27.086
Atomization energy at 0 K (kcal/mol): -1382.456920283
Atomization energy at 298.15 K (kcal/mol): -1389.447370543
Atomization enthalpy at 298.15 K (kcal/mol): -1396.558302531
Atomization free energy at 298.15 K (kcal/mol): -1292.3547855001