Molecule SMILES: NC(COC1CC1)C#N
Rotational constants A, B, C (GHz): 2.66156, 1.04332, 0.88765
Dipole moment mu (Debye): 3.3575
Isotropic polarizability alpha (Bohr^3): 76.02
HOMO energy (Hartree): -0.2537
LUMO energy (Hartree): 0.0238
HOMO-LUMO gap (Hartree): 0.2775
Electronic spatial extent r2 (Bohr^2): 1374.2648
Zero-point vibrational energy (Hartree): 0.158748
Internal energy at 0 K (Hartree): -419.181738
Internal energy at 298.15 K (Hartree): -419.172092
Enthalpy at 298.15 K (Hartree): -419.171147
Free energy at 298.15 K (Hartree): -419.217107
Heat capacity at 298.15 K (cal/mol K): 34.74
Atomization energy at 0 K (kcal/mol): -1798.487857175
Atomization energy at 298.15 K (kcal/mol): -1809.321172551
Atomization enthalpy at 298.15 K (kcal/mol): -1819.98945306
Atomization free energy at 298.15 K (kcal/mol): -1670.811110981