Molecule SMILES: O=COC1C2CN2C1=O
Rotational constants A, B, C (GHz): 3.42237, 1.08963, 0.91498
Dipole moment mu (Debye): 3.7662
Isotropic polarizability alpha (Bohr^3): 64.26
HOMO energy (Hartree): -0.2669
LUMO energy (Hartree): -0.0394
HOMO-LUMO gap (Hartree): 0.2275
Electronic spatial extent r2 (Bohr^2): 1217.639
Zero-point vibrational energy (Hartree): 0.099593
Internal energy at 0 K (Hartree): -473.808677
Internal energy at 298.15 K (Hartree): -473.8008
Enthalpy at 298.15 K (Hartree): -473.799855
Free energy at 298.15 K (Hartree): -473.842425
Heat capacity at 298.15 K (cal/mol K): 27.65
Atomization energy at 0 K (kcal/mol): -1440.6690476861
Atomization energy at 298.15 K (kcal/mol): -1448.169035254
Atomization enthalpy at 298.15 K (kcal/mol): -1455.872335738
Atomization free energy at 298.15 K (kcal/mol): -1345.198573408