Molecule SMILES: OCC1CC(CC#N)C1
Rotational constants A, B, C (GHz): 5.57239, 0.66086, 0.62523
Dipole moment mu (Debye): 4.1101
Isotropic polarizability alpha (Bohr^3): 80.21
HOMO energy (Hartree): -0.2726
LUMO energy (Hartree): 0.0353
HOMO-LUMO gap (Hartree): 0.3079
Electronic spatial extent r2 (Bohr^2): 1748.9082
Zero-point vibrational energy (Hartree): 0.170705
Internal energy at 0 K (Hartree): -403.151558
Internal energy at 298.15 K (Hartree): -403.141997
Enthalpy at 298.15 K (Hartree): -403.141053
Free energy at 298.15 K (Hartree): -403.186934
Heat capacity at 298.15 K (cal/mol K): 34.491
Atomization energy at 0 K (kcal/mol): -1928.1538068991
Atomization energy at 298.15 K (kcal/mol): -1939.9296407931
Atomization enthalpy at 298.15 K (kcal/mol): -1951.191544816
Atomization free energy at 298.15 K (kcal/mol): -1794.104079301