Molecule SMILES: OCC1CC1CC#N
Rotational constants A, B, C (GHz): 6.14942, 0.89393, 0.84505
Dipole moment mu (Debye): 4.3292
Isotropic polarizability alpha (Bohr^3): 69.4
HOMO energy (Hartree): -0.2751
LUMO energy (Hartree): 0.0339
HOMO-LUMO gap (Hartree): 0.309
Electronic spatial extent r2 (Bohr^2): 1320.5713
Zero-point vibrational energy (Hartree): 0.141667
Internal energy at 0 K (Hartree): -363.855168
Internal energy at 298.15 K (Hartree): -363.846487
Enthalpy at 298.15 K (Hartree): -363.845543
Free energy at 298.15 K (Hartree): -363.889166
Heat capacity at 298.15 K (cal/mol K): 30.586
Atomization energy at 0 K (kcal/mol): -1646.357085251
Atomization energy at 298.15 K (kcal/mol): -1656.018841324
Atomization enthalpy at 298.15 K (kcal/mol): -1665.502384841
Atomization free energy at 298.15 K (kcal/mol): -1533.940730428