Molecule SMILES: C1CC1OCCCC#N
Rotational constants A, B, C (GHz): 7.7182, 0.49843, 0.4895
Dipole moment mu (Debye): 4.6566
Isotropic polarizability alpha (Bohr^3): 81.4
HOMO energy (Hartree): -0.2574
LUMO energy (Hartree): 0.0356
HOMO-LUMO gap (Hartree): 0.293
Electronic spatial extent r2 (Bohr^2): 2196.8103
Zero-point vibrational energy (Hartree): 0.169646
Internal energy at 0 K (Hartree): -403.140797
Internal energy at 298.15 K (Hartree): -403.130923
Enthalpy at 298.15 K (Hartree): -403.129979
Free energy at 298.15 K (Hartree): -403.177211
Heat capacity at 298.15 K (cal/mol K): 34.631
Atomization energy at 0 K (kcal/mol): -1921.40118255
Atomization energy at 298.15 K (kcal/mol): -1932.980606127
Atomization enthalpy at 298.15 K (kcal/mol): -1944.24251015
Atomization free energy at 298.15 K (kcal/mol): -1788.002809294