Molecule SMILES: CCC(CC)(C#N)O
Rotational constants A, B, C (GHz): 2.68104, 1.6205, 1.29257
Dipole moment mu (Debye): 4.6927
Isotropic polarizability alpha (Bohr^3): 71.45
HOMO energy (Hartree): -0.2897
LUMO energy (Hartree): 0.0227
HOMO-LUMO gap (Hartree): 0.3124
Electronic spatial extent r2 (Bohr^2): 1054.5359
Zero-point vibrational energy (Hartree): 0.16264
Internal energy at 0 K (Hartree): -365.084306
Internal energy at 298.15 K (Hartree): -365.074437
Enthalpy at 298.15 K (Hartree): -365.073493
Free energy at 298.15 K (Hartree): -365.11845
Heat capacity at 298.15 K (cal/mol K): 35.29
Atomization energy at 0 K (kcal/mol): -1789.8006225791
Atomization energy at 298.15 K (kcal/mol): -1800.494003448
Atomization enthalpy at 298.15 K (kcal/mol): -1811.163538975
Atomization free energy at 298.15 K (kcal/mol): -1664.104922298