Molecule SMILES: CC12C3CN1C(=O)C23C
Rotational constants A, B, C (GHz): 2.12637, 1.87758, 1.49939
Dipole moment mu (Debye): 4.4023
Isotropic polarizability alpha (Bohr^3): 76.28
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): 0.0058
HOMO-LUMO gap (Hartree): 0.2426
Electronic spatial extent r2 (Bohr^2): 998.6814
Zero-point vibrational energy (Hartree): 0.146772
Internal energy at 0 K (Hartree): -401.914953
Internal energy at 298.15 K (Hartree): -401.906545
Enthalpy at 298.15 K (Hartree): -401.905601
Free energy at 298.15 K (Hartree): -401.94773
Heat capacity at 298.15 K (cal/mol K): 31.623
Atomization energy at 0 K (kcal/mol): -1780.0246598681
Atomization energy at 298.15 K (kcal/mol): -1790.7469061511
Atomization enthalpy at 298.15 K (kcal/mol): -1800.822818164
Atomization free energy at 298.15 K (kcal/mol): -1657.714998151