Molecule SMILES: OCC1CCC1C#N
Rotational constants A, B, C (GHz): 2.93809, 1.61627, 1.15435
Dipole moment mu (Debye): 2.8852
Isotropic polarizability alpha (Bohr^3): 68.46
HOMO energy (Hartree): -0.2758
LUMO energy (Hartree): 0.0267
HOMO-LUMO gap (Hartree): 0.3024
Electronic spatial extent r2 (Bohr^2): 1027.5032
Zero-point vibrational energy (Hartree): 0.142546
Internal energy at 0 K (Hartree): -363.861776
Internal energy at 298.15 K (Hartree): -363.853547
Enthalpy at 298.15 K (Hartree): -363.852603
Free energy at 298.15 K (Hartree): -363.894772
Heat capacity at 298.15 K (cal/mol K): 29.595
Atomization energy at 0 K (kcal/mol): -1650.5036647231
Atomization energy at 298.15 K (kcal/mol): -1660.4490548641
Atomization enthalpy at 298.15 K (kcal/mol): -1669.932598381
Atomization free energy at 298.15 K (kcal/mol): -1537.4585458821