Molecule SMILES: CC1C2C3N1C(=O)C23C
Rotational constants A, B, C (GHz): 2.92861, 1.56866, 1.19034
Dipole moment mu (Debye): 4.2324
Isotropic polarizability alpha (Bohr^3): 76.26
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): 0.0053
HOMO-LUMO gap (Hartree): 0.2446
Electronic spatial extent r2 (Bohr^2): 1079.1191
Zero-point vibrational energy (Hartree): 0.146775
Internal energy at 0 K (Hartree): -401.911393
Internal energy at 298.15 K (Hartree): -401.90317
Enthalpy at 298.15 K (Hartree): -401.902225
Free energy at 298.15 K (Hartree): -401.943909
Heat capacity at 298.15 K (cal/mol K): 31.338
Atomization energy at 0 K (kcal/mol): -1777.790727828
Atomization energy at 298.15 K (kcal/mol): -1788.629063276
Atomization enthalpy at 298.15 K (kcal/mol): -1798.70434778
Atomization free energy at 298.15 K (kcal/mol): -1655.3172862621