Molecule SMILES: NC1C(OC11CC1)C#N
Rotational constants A, B, C (GHz): 2.95534, 1.20987, 0.98413
Dipole moment mu (Debye): 5.3339
Isotropic polarizability alpha (Bohr^3): 74.1
HOMO energy (Hartree): -0.2535
LUMO energy (Hartree): 0.0023
HOMO-LUMO gap (Hartree): 0.2558
Electronic spatial extent r2 (Bohr^2): 1210.6477
Zero-point vibrational energy (Hartree): 0.135555
Internal energy at 0 K (Hartree): -417.972847
Internal energy at 298.15 K (Hartree): -417.964215
Enthalpy at 298.15 K (Hartree): -417.963271
Free energy at 298.15 K (Hartree): -418.00649
Heat capacity at 298.15 K (cal/mol K): 32.166
Atomization energy at 0 K (kcal/mol): -1667.74949457
Atomization energy at 298.15 K (kcal/mol): -1677.441998584
Atomization enthalpy at 298.15 K (kcal/mol): -1686.924914592
Atomization free energy at 298.15 K (kcal/mol): -1552.360629614