Molecule SMILES: OC1CC1CCCC#N
Rotational constants A, B, C (GHz): 5.20453, 0.56109, 0.53543
Dipole moment mu (Debye): 4.7386
Isotropic polarizability alpha (Bohr^3): 80.66
HOMO energy (Hartree): -0.2641
LUMO energy (Hartree): 0.0396
HOMO-LUMO gap (Hartree): 0.3038
Electronic spatial extent r2 (Bohr^2): 2005.3345
Zero-point vibrational energy (Hartree): 0.170008
Internal energy at 0 K (Hartree): -403.149057
Internal energy at 298.15 K (Hartree): -403.139157
Enthalpy at 298.15 K (Hartree): -403.138213
Free energy at 298.15 K (Hartree): -403.185097
Heat capacity at 298.15 K (cal/mol K): 35.445
Atomization energy at 0 K (kcal/mol): -1926.5844068901
Atomization energy at 298.15 K (kcal/mol): -1938.1475152331
Atomization enthalpy at 298.15 K (kcal/mol): -1949.409419256
Atomization free energy at 298.15 K (kcal/mol): -1792.951345268