Molecule SMILES: O=C1NC2CCCC2=C1
Rotational constants A, B, C (GHz): 4.23409, 1.23285, 1.00706
Dipole moment mu (Debye): 4.7072
Isotropic polarizability alpha (Bohr^3): 79.02
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): -0.0242
HOMO-LUMO gap (Hartree): 0.2148
Electronic spatial extent r2 (Bohr^2): 1162.6868
Zero-point vibrational energy (Hartree): 0.151105
Internal energy at 0 K (Hartree): -402.012642
Internal energy at 298.15 K (Hartree): -402.005367
Enthalpy at 298.15 K (Hartree): -402.004423
Free energy at 298.15 K (Hartree): -402.044411
Heat capacity at 298.15 K (cal/mol K): 28.857
Atomization energy at 0 K (kcal/mol): -1841.3253865691
Atomization energy at 298.15 K (kcal/mol): -1852.758600549
Atomization enthalpy at 298.15 K (kcal/mol): -1862.834512562
Atomization free energy at 298.15 K (kcal/mol): -1718.38319578