Molecule SMILES: O=C1CC2C1CNC2=O
Rotational constants A, B, C (GHz): 2.97112, 1.50658, 1.19673
Dipole moment mu (Debye): 2.8835
Isotropic polarizability alpha (Bohr^3): 68.81
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): -0.0347
HOMO-LUMO gap (Hartree): 0.2139
Electronic spatial extent r2 (Bohr^2): 1022.4901
Zero-point vibrational energy (Hartree): 0.125875
Internal energy at 0 K (Hartree): -437.938128
Internal energy at 298.15 K (Hartree): -437.930715
Enthalpy at 298.15 K (Hartree): -437.929771
Free energy at 298.15 K (Hartree): -437.970532
Heat capacity at 298.15 K (cal/mol K): 28.095
Atomization energy at 0 K (kcal/mol): -1658.2339480941
Atomization energy at 298.15 K (kcal/mol): -1667.8028328351
Atomization enthalpy at 298.15 K (kcal/mol): -1676.692752838
Atomization free energy at 298.15 K (kcal/mol): -1548.80516362