Molecule SMILES: OCC(C#N)C1CCC1
Rotational constants A, B, C (GHz): 2.63136, 1.05675, 0.79281
Dipole moment mu (Debye): 3.419
Isotropic polarizability alpha (Bohr^3): 79.45
HOMO energy (Hartree): -0.2794
LUMO energy (Hartree): 0.0274
HOMO-LUMO gap (Hartree): 0.3068
Electronic spatial extent r2 (Bohr^2): 1442.6693
Zero-point vibrational energy (Hartree): 0.171059
Internal energy at 0 K (Hartree): -403.150416
Internal energy at 298.15 K (Hartree): -403.140941
Enthalpy at 298.15 K (Hartree): -403.139997
Free energy at 298.15 K (Hartree): -403.185422
Heat capacity at 298.15 K (cal/mol K): 34.348
Atomization energy at 0 K (kcal/mol): -1927.437191621
Atomization energy at 298.15 K (kcal/mol): -1939.266991289
Atomization enthalpy at 298.15 K (kcal/mol): -1950.528895312
Atomization free energy at 298.15 K (kcal/mol): -1793.1552856931