Molecule SMILES: N=C1OC2(CC12)C#N
Rotational constants A, B, C (GHz): 5.12091, 1.56278, 1.36566
Dipole moment mu (Debye): 2.8013
Isotropic polarizability alpha (Bohr^3): 62.48
HOMO energy (Hartree): -0.2885
LUMO energy (Hartree): -0.0288
HOMO-LUMO gap (Hartree): 0.2597
Electronic spatial extent r2 (Bohr^2): 860.4213
Zero-point vibrational energy (Hartree): 0.084038
Internal energy at 0 K (Hartree): -377.496993
Internal energy at 298.15 K (Hartree): -377.490526
Enthalpy at 298.15 K (Hartree): -377.489582
Free energy at 298.15 K (Hartree): -377.52772
Heat capacity at 298.15 K (cal/mol K): 24.139
Atomization energy at 0 K (kcal/mol): -1273.68011766
Atomization energy at 298.15 K (kcal/mol): -1280.28778743
Atomization enthalpy at 298.15 K (kcal/mol): -1286.806350922
Atomization free energy at 298.15 K (kcal/mol): -1192.330478409