Molecule SMILES: C1NC1C1=NCCCO1
Rotational constants A, B, C (GHz): 3.94444, 1.10706, 0.94109
Dipole moment mu (Debye): 2.0918
Isotropic polarizability alpha (Bohr^3): 77.96
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): 0.0207
HOMO-LUMO gap (Hartree): 0.2593
Electronic spatial extent r2 (Bohr^2): 1280.4484
Zero-point vibrational energy (Hartree): 0.161801
Internal energy at 0 K (Hartree): -419.194101
Internal energy at 298.15 K (Hartree): -419.18599
Enthalpy at 298.15 K (Hartree): -419.185046
Free energy at 298.15 K (Hartree): -419.227661
Heat capacity at 298.15 K (cal/mol K): 30.351
Atomization energy at 0 K (kcal/mol): -1806.245750942
Atomization energy at 298.15 K (kcal/mol): -1818.042292633
Atomization enthalpy at 298.15 K (kcal/mol): -1828.711200651
Atomization free energy at 298.15 K (kcal/mol): -1677.433840967