Molecule SMILES: OCC1CC1C#N
Rotational constants A, B, C (GHz): 3.36305, 2.53276, 1.64212
Dipole moment mu (Debye): 3.8026
Isotropic polarizability alpha (Bohr^3): 57.86
HOMO energy (Hartree): -0.2777
LUMO energy (Hartree): 0.021
HOMO-LUMO gap (Hartree): 0.2987
Electronic spatial extent r2 (Bohr^2): 748.022
Zero-point vibrational energy (Hartree): 0.113745
Internal energy at 0 K (Hartree): -324.573883
Internal energy at 298.15 K (Hartree): -324.566773
Enthalpy at 298.15 K (Hartree): -324.565829
Free energy at 298.15 K (Hartree): -324.605272
Heat capacity at 298.15 K (cal/mol K): 25.397
Atomization energy at 0 K (kcal/mol): -1374.0388870481
Atomization energy at 298.15 K (kcal/mol): -1382.020174019
Atomization enthalpy at 298.15 K (kcal/mol): -1389.72535703
Atomization free energy at 298.15 K (kcal/mol): -1282.483441421