Molecule SMILES: OC1CC2C1=CNC2=O
Rotational constants A, B, C (GHz): 3.85837, 1.22957, 1.01713
Dipole moment mu (Debye): 2.2456
Isotropic polarizability alpha (Bohr^3): 72.75
HOMO energy (Hartree): -0.2181
LUMO energy (Hartree): -0.0186
HOMO-LUMO gap (Hartree): 0.1996
Electronic spatial extent r2 (Bohr^2): 1126.24
Zero-point vibrational energy (Hartree): 0.125327
Internal energy at 0 K (Hartree): -437.887327
Internal energy at 298.15 K (Hartree): -437.879667
Enthalpy at 298.15 K (Hartree): -437.878723
Free energy at 298.15 K (Hartree): -437.919493
Heat capacity at 298.15 K (cal/mol K): 29.465
Atomization energy at 0 K (kcal/mol): -1626.3558633851
Atomization energy at 298.15 K (kcal/mol): -1635.7697534031
Atomization enthalpy at 298.15 K (kcal/mol): -1644.659673406
Atomization free energy at 298.15 K (kcal/mol): -1516.7777317691