Molecule SMILES: C1CC(=O)C2(C1=O)CN2
Rotational constants A, B, C (GHz): 2.23031, 1.96221, 1.14808
Dipole moment mu (Debye): 2.4366
Isotropic polarizability alpha (Bohr^3): 70.55
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): -0.0564
HOMO-LUMO gap (Hartree): 0.1866
Electronic spatial extent r2 (Bohr^2): 1031.2009
Zero-point vibrational energy (Hartree): 0.124484
Internal energy at 0 K (Hartree): -437.90979
Internal energy at 298.15 K (Hartree): -437.90189
Enthalpy at 298.15 K (Hartree): -437.900946
Free energy at 298.15 K (Hartree): -437.942734
Heat capacity at 298.15 K (cal/mol K): 29.227
Atomization energy at 0 K (kcal/mol): -1640.4515980521
Atomization energy at 298.15 K (kcal/mol): -1649.71488591
Atomization enthalpy at 298.15 K (kcal/mol): -1658.604805913
Atomization free energy at 298.15 K (kcal/mol): -1531.361668438