Molecule SMILES: C1OC2=NCC=CCC12
Rotational constants A, B, C (GHz): 2.8965, 1.63611, 1.10396
Dipole moment mu (Debye): 3.382
Isotropic polarizability alpha (Bohr^3): 78.64
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): 0.0171
HOMO-LUMO gap (Hartree): 0.2541
Electronic spatial extent r2 (Bohr^2): 1083.0236
Zero-point vibrational energy (Hartree): 0.150381
Internal energy at 0 K (Hartree): -401.948044
Internal energy at 298.15 K (Hartree): -401.940683
Enthalpy at 298.15 K (Hartree): -401.939739
Free energy at 298.15 K (Hartree): -401.979923
Heat capacity at 298.15 K (cal/mol K): 28.661
Atomization energy at 0 K (kcal/mol): -1800.789560187
Atomization energy at 298.15 K (kcal/mol): -1812.168808393
Atomization enthalpy at 298.15 K (kcal/mol): -1822.244720406
Atomization free energy at 298.15 K (kcal/mol): -1677.916395388