Molecule SMILES: O=CCC1C2CN2C1=O
Rotational constants A, B, C (GHz): 3.44355, 1.0708, 0.89417
Dipole moment mu (Debye): 3.905
Isotropic polarizability alpha (Bohr^3): 69.12
HOMO energy (Hartree): -0.2566
LUMO energy (Hartree): -0.0325
HOMO-LUMO gap (Hartree): 0.2242
Electronic spatial extent r2 (Bohr^2): 1257.4408
Zero-point vibrational energy (Hartree): 0.122986
Internal energy at 0 K (Hartree): -437.866734
Internal energy at 298.15 K (Hartree): -437.858472
Enthalpy at 298.15 K (Hartree): -437.857527
Free energy at 298.15 K (Hartree): -437.900714
Heat capacity at 298.15 K (cal/mol K): 29.499
Atomization energy at 0 K (kcal/mol): -1613.4335705481
Atomization energy at 298.15 K (kcal/mol): -1622.469700148
Atomization enthalpy at 298.15 K (kcal/mol): -1631.358992642
Atomization free energy at 298.15 K (kcal/mol): -1504.9937402581