Molecule SMILES: OC1CC(CCC#N)C1
Rotational constants A, B, C (GHz): 5.55381, 0.59695, 0.58301
Dipole moment mu (Debye): 4.963
Isotropic polarizability alpha (Bohr^3): 80.63
HOMO energy (Hartree): -0.2663
LUMO energy (Hartree): 0.0381
HOMO-LUMO gap (Hartree): 0.3044
Electronic spatial extent r2 (Bohr^2): 1874.1496
Zero-point vibrational energy (Hartree): 0.170569
Internal energy at 0 K (Hartree): -403.155558
Internal energy at 298.15 K (Hartree): -403.146037
Enthalpy at 298.15 K (Hartree): -403.145093
Free energy at 298.15 K (Hartree): -403.190883
Heat capacity at 298.15 K (cal/mol K): 34.61
Atomization energy at 0 K (kcal/mol): -1930.6638428991
Atomization energy at 298.15 K (kcal/mol): -1942.464777153
Atomization enthalpy at 298.15 K (kcal/mol): -1953.726681176
Atomization free energy at 298.15 K (kcal/mol): -1796.5821123421