Molecule SMILES: N=C1OCC2OC12C#N
Rotational constants A, B, C (GHz): 2.7832, 1.68252, 1.1937
Dipole moment mu (Debye): 5.4483
Isotropic polarizability alpha (Bohr^3): 64.71
HOMO energy (Hartree): -0.2887
LUMO energy (Hartree): -0.0368
HOMO-LUMO gap (Hartree): 0.2519
Electronic spatial extent r2 (Bohr^2): 977.9128
Zero-point vibrational energy (Hartree): 0.089842
Internal energy at 0 K (Hartree): -452.739516
Internal energy at 298.15 K (Hartree): -452.732347
Enthalpy at 298.15 K (Hartree): -452.731403
Free energy at 298.15 K (Hartree): -452.771339
Heat capacity at 298.15 K (cal/mol K): 26.509
Atomization energy at 0 K (kcal/mol): -1385.341579156
Atomization energy at 298.15 K (kcal/mol): -1392.3972903521
Atomization enthalpy at 298.15 K (kcal/mol): -1399.50822234
Atomization free energy at 298.15 K (kcal/mol): -1295.296547692