Molecule SMILES: CCC1=NCC=CCO1
Rotational constants A, B, C (GHz): 3.09354, 1.22142, 0.94827
Dipole moment mu (Debye): 1.4523
Isotropic polarizability alpha (Bohr^3): 83.17
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): 0.0136
HOMO-LUMO gap (Hartree): 0.2487
Electronic spatial extent r2 (Bohr^2): 1293.3091
Zero-point vibrational energy (Hartree): 0.171101
Internal energy at 0 K (Hartree): -403.157328
Internal energy at 298.15 K (Hartree): -403.148205
Enthalpy at 298.15 K (Hartree): -403.147261
Free energy at 298.15 K (Hartree): -403.192083
Heat capacity at 298.15 K (cal/mol K): 33.283
Atomization energy at 0 K (kcal/mol): -1931.774533829
Atomization energy at 298.15 K (kcal/mol): -1943.8252166651
Atomization enthalpy at 298.15 K (kcal/mol): -1955.087120688
Atomization free energy at 298.15 K (kcal/mol): -1797.3351231421