Molecule SMILES: CCOC1=NCCC1
Rotational constants A, B, C (GHz): 6.06455, 1.10797, 0.96796
Dipole moment mu (Debye): 0.8798
Isotropic polarizability alpha (Bohr^3): 73.95
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): 0.0402
HOMO-LUMO gap (Hartree): 0.2814
Electronic spatial extent r2 (Bohr^2): 1246.427
Zero-point vibrational energy (Hartree): 0.16646
Internal energy at 0 K (Hartree): -365.092821
Internal energy at 298.15 K (Hartree): -365.084513
Enthalpy at 298.15 K (Hartree): -365.083569
Free energy at 298.15 K (Hartree): -365.126176
Heat capacity at 298.15 K (cal/mol K): 29.895
Atomization energy at 0 K (kcal/mol): -1795.1438617141
Atomization energy at 298.15 K (kcal/mol): -1806.816784132
Atomization enthalpy at 298.15 K (kcal/mol): -1817.486319659
Atomization free energy at 298.15 K (kcal/mol): -1668.953056832