Molecule SMILES: C1CC1CCCC#N
Rotational constants A, B, C (GHz): 7.94061, 0.70049, 0.673
Dipole moment mu (Debye): 4.1809
Isotropic polarizability alpha (Bohr^3): 76.64
HOMO energy (Hartree): -0.2862
LUMO energy (Hartree): 0.0377
HOMO-LUMO gap (Hartree): 0.3239
Electronic spatial extent r2 (Bohr^2): 1637.4464
Zero-point vibrational energy (Hartree): 0.165468
Internal energy at 0 K (Hartree): -327.936514
Internal energy at 298.15 K (Hartree): -327.927732
Enthalpy at 298.15 K (Hartree): -327.926788
Free energy at 298.15 K (Hartree): -327.970875
Heat capacity at 298.15 K (cal/mol K): 31.267
Atomization energy at 0 K (kcal/mol): -1833.735665214
Atomization energy at 298.15 K (kcal/mol): -1845.111775875
Atomization enthalpy at 298.15 K (kcal/mol): -1855.781311402
Atomization free energy at 298.15 K (kcal/mol): -1708.432158058