Molecule SMILES: CCC(CC)OCC#N
Rotational constants A, B, C (GHz): 1.93516, 1.11372, 0.75999
Dipole moment mu (Debye): 3.2486
Isotropic polarizability alpha (Bohr^3): 82.99
HOMO energy (Hartree): -0.277
LUMO energy (Hartree): 0.0117
HOMO-LUMO gap (Hartree): 0.2887
Electronic spatial extent r2 (Bohr^2): 1551.2583
Zero-point vibrational energy (Hartree): 0.19168
Internal energy at 0 K (Hartree): -404.360712
Internal energy at 298.15 K (Hartree): -404.349669
Enthalpy at 298.15 K (Hartree): -404.348725
Free energy at 298.15 K (Hartree): -404.398726
Heat capacity at 298.15 K (cal/mol K): 38.536
Atomization energy at 0 K (kcal/mol): -2059.057204371
Atomization energy at 298.15 K (kcal/mol): -2071.6801754151
Atomization enthalpy at 298.15 K (kcal/mol): -2084.128071448
Atomization free energy at 298.15 K (kcal/mol): -1913.2918837431