Molecule SMILES: NC1(C#N)C2CCOC12
Rotational constants A, B, C (GHz): 3.66095, 1.1997, 1.18042
Dipole moment mu (Debye): 3.5475
Isotropic polarizability alpha (Bohr^3): 73.53
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): 0.0226
HOMO-LUMO gap (Hartree): 0.2683
Electronic spatial extent r2 (Bohr^2): 1096.111
Zero-point vibrational energy (Hartree): 0.137782
Internal energy at 0 K (Hartree): -418.000013
Internal energy at 298.15 K (Hartree): -417.991922
Enthalpy at 298.15 K (Hartree): -417.990978
Free energy at 298.15 K (Hartree): -418.032542
Heat capacity at 298.15 K (cal/mol K): 30.579
Atomization energy at 0 K (kcal/mol): -1684.796404064
Atomization energy at 298.15 K (kcal/mol): -1694.828390447
Atomization enthalpy at 298.15 K (kcal/mol): -1704.311306455
Atomization free energy at 298.15 K (kcal/mol): -1568.708494082