Molecule SMILES: OCC1CCC(C1)C#N
Rotational constants A, B, C (GHz): 4.68183, 0.80119, 0.71918
Dipole moment mu (Debye): 4.7324
Isotropic polarizability alpha (Bohr^3): 79.83
HOMO energy (Hartree): -0.2767
LUMO energy (Hartree): 0.0388
HOMO-LUMO gap (Hartree): 0.3155
Electronic spatial extent r2 (Bohr^2): 1541.9858
Zero-point vibrational energy (Hartree): 0.172241
Internal energy at 0 K (Hartree): -403.177697
Internal energy at 298.15 K (Hartree): -403.168498
Enthalpy at 298.15 K (Hartree): -403.167554
Free energy at 298.15 K (Hartree): -403.213247
Heat capacity at 298.15 K (cal/mol K): 33.605
Atomization energy at 0 K (kcal/mol): -1944.5562646501
Atomization energy at 298.15 K (kcal/mol): -1956.559256802
Atomization enthalpy at 298.15 K (kcal/mol): -1967.821160825
Atomization free energy at 298.15 K (kcal/mol): -1810.6157236181