Molecule SMILES: O=COC=NCC1CO1
Rotational constants A, B, C (GHz): 4.59457, 0.68023, 0.60665
Dipole moment mu (Debye): 4.9522
Isotropic polarizability alpha (Bohr^3): 71
HOMO energy (Hartree): -0.2676
LUMO energy (Hartree): -0.0221
HOMO-LUMO gap (Hartree): 0.2454
Electronic spatial extent r2 (Bohr^2): 1736.2479
Zero-point vibrational energy (Hartree): 0.1219
Internal energy at 0 K (Hartree): -475.006539
Internal energy at 298.15 K (Hartree): -474.997445
Enthalpy at 298.15 K (Hartree): -474.9965
Free energy at 298.15 K (Hartree): -475.041686
Heat capacity at 298.15 K (cal/mol K): 30.899
Atomization energy at 0 K (kcal/mol): -1564.48661353
Atomization energy at 298.15 K (kcal/mol): -1573.0000281331
Atomization enthalpy at 298.15 K (kcal/mol): -1581.8893206271
Atomization free energy at 298.15 K (kcal/mol): -1456.5230625711