Molecule SMILES: CC1=NCCC=CCO1
Rotational constants A, B, C (GHz): 2.36923, 1.68259, 1.13657
Dipole moment mu (Debye): 1.4653
Isotropic polarizability alpha (Bohr^3): 82.48
HOMO energy (Hartree): -0.235
LUMO energy (Hartree): 0.016
HOMO-LUMO gap (Hartree): 0.251
Electronic spatial extent r2 (Bohr^2): 1133.4744
Zero-point vibrational energy (Hartree): 0.171544
Internal energy at 0 K (Hartree): -403.153881
Internal energy at 298.15 K (Hartree): -403.145262
Enthalpy at 298.15 K (Hartree): -403.144318
Free energy at 298.15 K (Hartree): -403.187118
Heat capacity at 298.15 K (cal/mol K): 32.983
Atomization energy at 0 K (kcal/mol): -1929.6115103061
Atomization energy at 298.15 K (kcal/mol): -1941.9784576781
Atomization enthalpy at 298.15 K (kcal/mol): -1953.240361701
Atomization free energy at 298.15 K (kcal/mol): -1794.219540957