Molecule SMILES: OCC1C=CCNC1=O
Rotational constants A, B, C (GHz): 2.46159, 1.40176, 0.94014
Dipole moment mu (Debye): 2.94
Isotropic polarizability alpha (Bohr^3): 74.74
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): 0.0114
HOMO-LUMO gap (Hartree): 0.2528
Electronic spatial extent r2 (Bohr^2): 1222.902
Zero-point vibrational energy (Hartree): 0.14918
Internal energy at 0 K (Hartree): -439.123864
Internal energy at 298.15 K (Hartree): -439.115222
Enthalpy at 298.15 K (Hartree): -439.114277
Free energy at 298.15 K (Hartree): -439.157831
Heat capacity at 298.15 K (cal/mol K): 31.87
Atomization energy at 0 K (kcal/mol): -1774.4423398041
Atomization energy at 298.15 K (kcal/mol): -1785.017121472
Atomization enthalpy at 298.15 K (kcal/mol): -1795.092405976
Atomization free energy at 298.15 K (kcal/mol): -1652.6233901251