Molecule SMILES: C1C2OC2C2=NON=C12
Rotational constants A, B, C (GHz): 4.09082, 1.6194, 1.25973
Dipole moment mu (Debye): 4.231
Isotropic polarizability alpha (Bohr^3): 62.72
HOMO energy (Hartree): -0.2918
LUMO energy (Hartree): -0.0511
HOMO-LUMO gap (Hartree): 0.2407
Electronic spatial extent r2 (Bohr^2): 910.8309
Zero-point vibrational energy (Hartree): 0.091035
Internal energy at 0 K (Hartree): -452.680445
Internal energy at 298.15 K (Hartree): -452.674536
Enthalpy at 298.15 K (Hartree): -452.673592
Free energy at 298.15 K (Hartree): -452.710752
Heat capacity at 298.15 K (cal/mol K): 23.399
Atomization energy at 0 K (kcal/mol): -1348.2739950171
Atomization energy at 298.15 K (kcal/mol): -1356.120367553
Atomization enthalpy at 298.15 K (kcal/mol): -1363.231299541
Atomization free energy at 298.15 K (kcal/mol): -1257.277659909