Molecule SMILES: NC1(CC2OCC12)C#N
Rotational constants A, B, C (GHz): 3.36217, 1.2698, 1.18064
Dipole moment mu (Debye): 1.6724
Isotropic polarizability alpha (Bohr^3): 72.24
HOMO energy (Hartree): -0.2555
LUMO energy (Hartree): 0.017
HOMO-LUMO gap (Hartree): 0.2724
Electronic spatial extent r2 (Bohr^2): 1079.3691
Zero-point vibrational energy (Hartree): 0.136852
Internal energy at 0 K (Hartree): -417.973359
Internal energy at 298.15 K (Hartree): -417.96527
Enthalpy at 298.15 K (Hartree): -417.964325
Free energy at 298.15 K (Hartree): -418.006161
Heat capacity at 298.15 K (cal/mol K): 30.598
Atomization energy at 0 K (kcal/mol): -1668.0707791781
Atomization energy at 298.15 K (kcal/mol): -1678.104020579
Atomization enthalpy at 298.15 K (kcal/mol): -1687.586309078
Atomization free energy at 298.15 K (kcal/mol): -1552.154179153