Molecule SMILES: CCCCC1OC1C#N
Rotational constants A, B, C (GHz): 3.61611, 0.67115, 0.60616
Dipole moment mu (Debye): 3.7204
Isotropic polarizability alpha (Bohr^3): 81.1
HOMO energy (Hartree): -0.2959
LUMO energy (Hartree): -0.0019
HOMO-LUMO gap (Hartree): 0.294
Electronic spatial extent r2 (Bohr^2): 1866.5059
Zero-point vibrational energy (Hartree): 0.169286
Internal energy at 0 K (Hartree): -403.147256
Internal energy at 298.15 K (Hartree): -403.137278
Enthalpy at 298.15 K (Hartree): -403.136334
Free energy at 298.15 K (Hartree): -403.183435
Heat capacity at 298.15 K (cal/mol K): 35.101
Atomization energy at 0 K (kcal/mol): -1925.4542631811
Atomization energy at 298.15 K (kcal/mol): -1936.968425822
Atomization enthalpy at 298.15 K (kcal/mol): -1948.230329845
Atomization free energy at 298.15 K (kcal/mol): -1791.90842531