Molecule SMILES: O=C1CCCCC1C#N
Rotational constants A, B, C (GHz): 1.96534, 1.66481, 1.23169
Dipole moment mu (Debye): 3.9014
Isotropic polarizability alpha (Bohr^3): 75.7
HOMO energy (Hartree): -0.2593
LUMO energy (Hartree): -0.039
HOMO-LUMO gap (Hartree): 0.2203
Electronic spatial extent r2 (Bohr^2): 1093.104
Zero-point vibrational energy (Hartree): 0.149413
Internal energy at 0 K (Hartree): -402.003928
Internal energy at 298.15 K (Hartree): -401.99575
Enthalpy at 298.15 K (Hartree): -401.994806
Free energy at 298.15 K (Hartree): -402.036949
Heat capacity at 298.15 K (cal/mol K): 30.729
Atomization energy at 0 K (kcal/mol): -1835.857273143
Atomization energy at 298.15 K (kcal/mol): -1846.7238464961
Atomization enthalpy at 298.15 K (kcal/mol): -1856.799758509
Atomization free energy at 298.15 K (kcal/mol): -1713.700723622