Molecule SMILES: O=C1CCC2C=CCN12
Rotational constants A, B, C (GHz): 2.79609, 1.78261, 1.17838
Dipole moment mu (Debye): 3.7361
Isotropic polarizability alpha (Bohr^3): 77.17
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): 0.0078
HOMO-LUMO gap (Hartree): 0.2452
Electronic spatial extent r2 (Bohr^2): 1032.6041
Zero-point vibrational energy (Hartree): 0.151067
Internal energy at 0 K (Hartree): -402.006601
Internal energy at 298.15 K (Hartree): -401.99948
Enthalpy at 298.15 K (Hartree): -401.998536
Free energy at 298.15 K (Hartree): -402.038233
Heat capacity at 298.15 K (cal/mol K): 28.102
Atomization energy at 0 K (kcal/mol): -1837.5346047001
Atomization energy at 298.15 K (kcal/mol): -1849.0644550661
Atomization enthalpy at 298.15 K (kcal/mol): -1859.140367079
Atomization free energy at 298.15 K (kcal/mol): -1714.5064451781