Molecule SMILES: O=C1C=CCCC11CN1
Rotational constants A, B, C (GHz): 2.55932, 1.75361, 1.16489
Dipole moment mu (Debye): 2.8825
Isotropic polarizability alpha (Bohr^3): 79.44
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): -0.0568
HOMO-LUMO gap (Hartree): 0.188
Electronic spatial extent r2 (Bohr^2): 1058.6967
Zero-point vibrational energy (Hartree): 0.149955
Internal energy at 0 K (Hartree): -401.963906
Internal energy at 298.15 K (Hartree): -401.956274
Enthalpy at 298.15 K (Hartree): -401.95533
Free energy at 298.15 K (Hartree): -401.996161
Heat capacity at 298.15 K (cal/mol K): 29.792
Atomization energy at 0 K (kcal/mol): -1810.7431079451
Atomization energy at 298.15 K (kcal/mol): -1821.952301212
Atomization enthalpy at 298.15 K (kcal/mol): -1832.028213225
Atomization free energy at 298.15 K (kcal/mol): -1688.10588653