Molecule SMILES: CC1C(O)C2CN2C1=O
Rotational constants A, B, C (GHz): 2.17307, 1.97846, 1.26013
Dipole moment mu (Debye): 3.8776
Isotropic polarizability alpha (Bohr^3): 71.1
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): -0.0049
HOMO-LUMO gap (Hartree): 0.2409
Electronic spatial extent r2 (Bohr^2): 1022.7069
Zero-point vibrational energy (Hartree): 0.147843
Internal energy at 0 K (Hartree): -439.090586
Internal energy at 298.15 K (Hartree): -439.082308
Enthalpy at 298.15 K (Hartree): -439.081363
Free energy at 298.15 K (Hartree): -439.123394
Heat capacity at 298.15 K (cal/mol K): 31.622
Atomization energy at 0 K (kcal/mol): -1753.560095302
Atomization energy at 298.15 K (kcal/mol): -1764.363290246
Atomization enthalpy at 298.15 K (kcal/mol): -1774.43857475
Atomization free energy at 298.15 K (kcal/mol): -1631.0138626921