Molecule SMILES: CCCOC1=NCCN1
Rotational constants A, B, C (GHz): 5.6743, 0.70639, 0.64272
Dipole moment mu (Debye): 1.563
Isotropic polarizability alpha (Bohr^3): 81.52
HOMO energy (Hartree): -0.2121
LUMO energy (Hartree): 0.0645
HOMO-LUMO gap (Hartree): 0.2766
Electronic spatial extent r2 (Bohr^2): 1799.4807
Zero-point vibrational energy (Hartree): 0.183929
Internal energy at 0 K (Hartree): -420.431358
Internal energy at 298.15 K (Hartree): -420.421846
Enthalpy at 298.15 K (Hartree): -420.420902
Free energy at 298.15 K (Hartree): -420.466766
Heat capacity at 298.15 K (cal/mol K): 34.058
Atomization energy at 0 K (kcal/mol): -1954.784033841
Atomization energy at 298.15 K (kcal/mol): -1967.478540911
Atomization enthalpy at 298.15 K (kcal/mol): -1979.333440939
Atomization free energy at 298.15 K (kcal/mol): -1813.760798726