Molecule SMILES: CC(OCC1CC1)C#N
Rotational constants A, B, C (GHz): 3.5805, 0.74966, 0.65148
Dipole moment mu (Debye): 4.5725
Isotropic polarizability alpha (Bohr^3): 81.22
HOMO energy (Hartree): -0.2742
LUMO energy (Hartree): 0.0207
HOMO-LUMO gap (Hartree): 0.2949
Electronic spatial extent r2 (Bohr^2): 1729.5967
Zero-point vibrational energy (Hartree): 0.169118
Internal energy at 0 K (Hartree): -403.137317
Internal energy at 298.15 K (Hartree): -403.127312
Enthalpy at 298.15 K (Hartree): -403.126368
Free energy at 298.15 K (Hartree): -403.173995
Heat capacity at 298.15 K (cal/mol K): 35.323
Atomization energy at 0 K (kcal/mol): -1919.2174512301
Atomization energy at 298.15 K (kcal/mol): -1930.7146711281
Atomization enthalpy at 298.15 K (kcal/mol): -1941.976575151
Atomization free energy at 298.15 K (kcal/mol): -1785.98474035