Molecule SMILES: C1C2(CO1)C=CNC2=O
Rotational constants A, B, C (GHz): 2.94181, 1.58649, 1.21108
Dipole moment mu (Debye): 4.2568
Isotropic polarizability alpha (Bohr^3): 70.04
HOMO energy (Hartree): -0.2248
LUMO energy (Hartree): -0.0204
HOMO-LUMO gap (Hartree): 0.2044
Electronic spatial extent r2 (Bohr^2): 1010.8042
Zero-point vibrational energy (Hartree): 0.125439
Internal energy at 0 K (Hartree): -437.901619
Internal energy at 298.15 K (Hartree): -437.893955
Enthalpy at 298.15 K (Hartree): -437.893011
Free energy at 298.15 K (Hartree): -437.934272
Heat capacity at 298.15 K (cal/mol K): 28.548
Atomization energy at 0 K (kcal/mol): -1635.324222013
Atomization energy at 298.15 K (kcal/mol): -1644.735601995
Atomization enthalpy at 298.15 K (kcal/mol): -1653.625521998
Atomization free energy at 298.15 K (kcal/mol): -1526.05168728