Molecule SMILES: CCC1=NCCOCO1
Rotational constants A, B, C (GHz): 3.078, 1.20358, 0.96382
Dipole moment mu (Debye): 1.0769
Isotropic polarizability alpha (Bohr^3): 77.54
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): 0.0138
HOMO-LUMO gap (Hartree): 0.2534
Electronic spatial extent r2 (Bohr^2): 1280.6457
Zero-point vibrational energy (Hartree): 0.171849
Internal energy at 0 K (Hartree): -440.296909
Internal energy at 298.15 K (Hartree): -440.288056
Enthalpy at 298.15 K (Hartree): -440.287112
Free energy at 298.15 K (Hartree): -440.331018
Heat capacity at 298.15 K (cal/mol K): 32.686
Atomization energy at 0 K (kcal/mol): -1882.6870147951
Atomization energy at 298.15 K (kcal/mol): -1894.906497552
Atomization enthalpy at 298.15 K (kcal/mol): -1906.168401575
Atomization free energy at 298.15 K (kcal/mol): -1747.586209622