Molecule SMILES: CC1OC2=NCCCC12
Rotational constants A, B, C (GHz): 3.08172, 1.42109, 1.12064
Dipole moment mu (Debye): 3.7027
Isotropic polarizability alpha (Bohr^3): 79.83
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): 0.0318
HOMO-LUMO gap (Hartree): 0.2697
Electronic spatial extent r2 (Bohr^2): 1143.2742
Zero-point vibrational energy (Hartree): 0.17334
Internal energy at 0 K (Hartree): -403.158969
Internal energy at 298.15 K (Hartree): -403.151042
Enthalpy at 298.15 K (Hartree): -403.150097
Free energy at 298.15 K (Hartree): -403.191281
Heat capacity at 298.15 K (cal/mol K): 31.122
Atomization energy at 0 K (kcal/mol): -1932.804276098
Atomization energy at 298.15 K (kcal/mol): -1945.605459698
Atomization enthalpy at 298.15 K (kcal/mol): -1956.866736212
Atomization free energy at 298.15 K (kcal/mol): -1796.831860924