Molecule SMILES: OCCCN1CC1C#N
Rotational constants A, B, C (GHz): 3.66997, 0.68814, 0.61243
Dipole moment mu (Debye): 2.0423
Isotropic polarizability alpha (Bohr^3): 77.79
HOMO energy (Hartree): -0.2571
LUMO energy (Hartree): 0.0115
HOMO-LUMO gap (Hartree): 0.2686
Electronic spatial extent r2 (Bohr^2): 1776.2006
Zero-point vibrational energy (Hartree): 0.15826
Internal energy at 0 K (Hartree): -419.179192
Internal energy at 298.15 K (Hartree): -419.169361
Enthalpy at 298.15 K (Hartree): -419.168416
Free energy at 298.15 K (Hartree): -419.215077
Heat capacity at 298.15 K (cal/mol K): 34.473
Atomization energy at 0 K (kcal/mol): -1796.890219261
Atomization energy at 298.15 K (kcal/mol): -1807.607445472
Atomization enthalpy at 298.15 K (kcal/mol): -1818.275725981
Atomization free energy at 298.15 K (kcal/mol): -1669.537267711