Molecule SMILES: CN1C2C(O)C1C21CN1
Rotational constants A, B, C (GHz): 2.54858, 1.62514, 1.14046
Dipole moment mu (Debye): 2.8059
Isotropic polarizability alpha (Bohr^3): 76.7
HOMO energy (Hartree): -0.2325
LUMO energy (Hartree): 0.0688
HOMO-LUMO gap (Hartree): 0.3014
Electronic spatial extent r2 (Bohr^2): 1097.3145
Zero-point vibrational energy (Hartree): 0.159365
Internal energy at 0 K (Hartree): -419.088728
Internal energy at 298.15 K (Hartree): -419.080695
Enthalpy at 298.15 K (Hartree): -419.079751
Free energy at 298.15 K (Hartree): -419.120831
Heat capacity at 298.15 K (cal/mol K): 32.107
Atomization energy at 0 K (kcal/mol): -1740.123245085
Atomization energy at 298.15 K (kcal/mol): -1751.968732478
Atomization enthalpy at 298.15 K (kcal/mol): -1762.637640496
Atomization free energy at 298.15 K (kcal/mol): -1610.397054497