Molecule SMILES: O=CC1CNC(C=O)=N1
Rotational constants A, B, C (GHz): 4.40697, 0.94833, 0.86905
Dipole moment mu (Debye): 1.4443
Isotropic polarizability alpha (Bohr^3): 70.33
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): -0.0786
HOMO-LUMO gap (Hartree): 0.1603
Electronic spatial extent r2 (Bohr^2): 1287.3147
Zero-point vibrational energy (Hartree): 0.112279
Internal energy at 0 K (Hartree): -453.970754
Internal energy at 298.15 K (Hartree): -453.962481
Enthalpy at 298.15 K (Hartree): -453.961536
Free energy at 298.15 K (Hartree): -454.00465
Heat capacity at 298.15 K (cal/mol K): 28.972
Atomization energy at 0 K (kcal/mol): -1530.1028853841
Atomization energy at 298.15 K (kcal/mol): -1538.242932132
Atomization enthalpy at 298.15 K (kcal/mol): -1546.539228621
Atomization free energy at 298.15 K (kcal/mol): -1427.987718305