Molecule SMILES: O=C1CCCC1C#N
Rotational constants A, B, C (GHz): 2.76831, 2.05067, 1.44345
Dipole moment mu (Debye): 4.8911
Isotropic polarizability alpha (Bohr^3): 64.99
HOMO energy (Hartree): -0.2626
LUMO energy (Hartree): -0.045
HOMO-LUMO gap (Hartree): 0.2175
Electronic spatial extent r2 (Bohr^2): 879.8447
Zero-point vibrational energy (Hartree): 0.119844
Internal energy at 0 K (Hartree): -362.711135
Internal energy at 298.15 K (Hartree): -362.703891
Enthalpy at 298.15 K (Hartree): -362.702947
Free energy at 298.15 K (Hartree): -362.743214
Heat capacity at 298.15 K (cal/mol K): 26.419
Atomization energy at 0 K (kcal/mol): -1556.3177013681
Atomization energy at 298.15 K (kcal/mol): -1565.104082386
Atomization enthalpy at 298.15 K (kcal/mol): -1573.401633893
Atomization free energy at 298.15 K (kcal/mol): -1456.068118546