Molecule SMILES: N=C1OC2C(CC12)C#N
Rotational constants A, B, C (GHz): 5.41069, 1.02856, 0.94229
Dipole moment mu (Debye): 1.6271
Isotropic polarizability alpha (Bohr^3): 71.45
HOMO energy (Hartree): -0.282
LUMO energy (Hartree): 0.0016
HOMO-LUMO gap (Hartree): 0.2836
Electronic spatial extent r2 (Bohr^2): 1188.9623
Zero-point vibrational energy (Hartree): 0.11383
Internal energy at 0 K (Hartree): -416.801857
Internal energy at 298.15 K (Hartree): -416.794458
Enthalpy at 298.15 K (Hartree): -416.793514
Free energy at 298.15 K (Hartree): -416.834255
Heat capacity at 298.15 K (cal/mol K): 27.61
Atomization energy at 0 K (kcal/mol): -1560.794350574
Atomization energy at 298.15 K (kcal/mol): -1569.483467697
Atomization enthalpy at 298.15 K (kcal/mol): -1577.780391695
Atomization free energy at 298.15 K (kcal/mol): -1457.995198685