Molecule SMILES: CC1C2N1C(=O)C21CN1
Rotational constants A, B, C (GHz): 2.87331, 1.38568, 1.07047
Dipole moment mu (Debye): 5.1825
Isotropic polarizability alpha (Bohr^3): 74.57
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): -0.0184
HOMO-LUMO gap (Hartree): 0.2198
Electronic spatial extent r2 (Bohr^2): 1148.3187
Zero-point vibrational energy (Hartree): 0.135482
Internal energy at 0 K (Hartree): -417.956242
Internal energy at 298.15 K (Hartree): -417.9481
Enthalpy at 298.15 K (Hartree): -417.947156
Free energy at 298.15 K (Hartree): -417.988896
Heat capacity at 298.15 K (cal/mol K): 30.655
Atomization energy at 0 K (kcal/mol): -1657.329707625
Atomization energy at 298.15 K (kcal/mol): -1667.3296910491
Atomization enthalpy at 298.15 K (kcal/mol): -1676.812607057
Atomization free energy at 298.15 K (kcal/mol): -1541.320236268