Molecule SMILES: O=C1CC2=CCCC2N1
Rotational constants A, B, C (GHz): 4.12027, 1.24852, 1.01755
Dipole moment mu (Debye): 3.6375
Isotropic polarizability alpha (Bohr^3): 78.95
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): 0.007
HOMO-LUMO gap (Hartree): 0.243
Electronic spatial extent r2 (Bohr^2): 1154.9096
Zero-point vibrational energy (Hartree): 0.150806
Internal energy at 0 K (Hartree): -402.009155
Internal energy at 298.15 K (Hartree): -402.001896
Enthalpy at 298.15 K (Hartree): -402.000952
Free energy at 298.15 K (Hartree): -402.040891
Heat capacity at 298.15 K (cal/mol K): 28.945
Atomization energy at 0 K (kcal/mol): -1839.1372626861
Atomization energy at 298.15 K (kcal/mol): -1850.58051681
Atomization enthalpy at 298.15 K (kcal/mol): -1860.656428823
Atomization free energy at 298.15 K (kcal/mol): -1716.1743641001