Molecule SMILES: O=C1NCC2=CCCC12
Rotational constants A, B, C (GHz): 2.90731, 1.60428, 1.09532
Dipole moment mu (Debye): 3.5914
Isotropic polarizability alpha (Bohr^3): 78.23
HOMO energy (Hartree): -0.2281
LUMO energy (Hartree): 0.0104
HOMO-LUMO gap (Hartree): 0.2384
Electronic spatial extent r2 (Bohr^2): 1086.8679
Zero-point vibrational energy (Hartree): 0.150865
Internal energy at 0 K (Hartree): -402.004384
Internal energy at 298.15 K (Hartree): -401.99698
Enthalpy at 298.15 K (Hartree): -401.996036
Free energy at 298.15 K (Hartree): -402.036372
Heat capacity at 298.15 K (cal/mol K): 28.945
Atomization energy at 0 K (kcal/mol): -1836.143417247
Atomization energy at 298.15 K (kcal/mol): -1847.495682566
Atomization enthalpy at 298.15 K (kcal/mol): -1857.571594579
Atomization free energy at 298.15 K (kcal/mol): -1713.338650929