Molecule SMILES: CC1=NCC=CCO1
Rotational constants A, B, C (GHz): 3.53773, 1.9368, 1.30658
Dipole moment mu (Debye): 1.4408
Isotropic polarizability alpha (Bohr^3): 72.13
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): 0.0152
HOMO-LUMO gap (Hartree): 0.2504
Electronic spatial extent r2 (Bohr^2): 940.918
Zero-point vibrational energy (Hartree): 0.142421
Internal energy at 0 K (Hartree): -363.86946
Internal energy at 298.15 K (Hartree): -363.861654
Enthalpy at 298.15 K (Hartree): -363.86071
Free energy at 298.15 K (Hartree): -363.902044
Heat capacity at 298.15 K (cal/mol K): 28.488
Atomization energy at 0 K (kcal/mol): -1655.325443879
Atomization energy at 298.15 K (kcal/mol): -1665.536270327
Atomization enthalpy at 298.15 K (kcal/mol): -1675.019813844
Atomization free energy at 298.15 K (kcal/mol): -1542.02179133