Molecule SMILES: CCCCN1CC1C#N
Rotational constants A, B, C (GHz): 3.60185, 0.69093, 0.61473
Dipole moment mu (Debye): 3.1637
Isotropic polarizability alpha (Bohr^3): 85.15
HOMO energy (Hartree): -0.2555
LUMO energy (Hartree): 0.0133
HOMO-LUMO gap (Hartree): 0.2688
Electronic spatial extent r2 (Bohr^2): 1851.3323
Zero-point vibrational energy (Hartree): 0.181718
Internal energy at 0 K (Hartree): -383.259838
Internal energy at 298.15 K (Hartree): -383.249801
Enthalpy at 298.15 K (Hartree): -383.248857
Free energy at 298.15 K (Hartree): -383.295852
Heat capacity at 298.15 K (cal/mol K): 35.743
Atomization energy at 0 K (kcal/mol): -1983.829542924
Atomization energy at 298.15 K (kcal/mol): -1996.1952352781
Atomization enthalpy at 298.15 K (kcal/mol): -2008.050135306
Atomization free energy at 298.15 K (kcal/mol): -1843.4426019351