Molecule SMILES: O=C1C2CC=CCC1N2
Rotational constants A, B, C (GHz): 2.27871, 1.78918, 1.52426
Dipole moment mu (Debye): 1.7651
Isotropic polarizability alpha (Bohr^3): 77.09
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): -0.0164
HOMO-LUMO gap (Hartree): 0.2242
Electronic spatial extent r2 (Bohr^2): 975.2698
Zero-point vibrational energy (Hartree): 0.150019
Internal energy at 0 K (Hartree): -401.951605
Internal energy at 298.15 K (Hartree): -401.944272
Enthalpy at 298.15 K (Hartree): -401.943328
Free energy at 298.15 K (Hartree): -401.983272
Heat capacity at 298.15 K (cal/mol K): 29.121
Atomization energy at 0 K (kcal/mol): -1803.024119736
Atomization energy at 298.15 K (kcal/mol): -1814.4209381941
Atomization enthalpy at 298.15 K (kcal/mol): -1824.496850207
Atomization free energy at 298.15 K (kcal/mol): -1680.017923029