Molecule SMILES: OCCC1CC(C1)C#N
Rotational constants A, B, C (GHz): 5.00636, 0.65081, 0.62933
Dipole moment mu (Debye): 3.5525
Isotropic polarizability alpha (Bohr^3): 80.24
HOMO energy (Hartree): -0.2727
LUMO energy (Hartree): 0.0326
HOMO-LUMO gap (Hartree): 0.3053
Electronic spatial extent r2 (Bohr^2): 1766.9228
Zero-point vibrational energy (Hartree): 0.170763
Internal energy at 0 K (Hartree): -403.150165
Internal energy at 298.15 K (Hartree): -403.140542
Enthalpy at 298.15 K (Hartree): -403.139598
Free energy at 298.15 K (Hartree): -403.18574
Heat capacity at 298.15 K (cal/mol K): 34.455
Atomization energy at 0 K (kcal/mol): -1927.2796868621
Atomization energy at 298.15 K (kcal/mol): -1939.016615198
Atomization enthalpy at 298.15 K (kcal/mol): -1950.278519221
Atomization free energy at 298.15 K (kcal/mol): -1793.3548335551