Molecule SMILES: CC1C2C3NC(=O)C1C23
Rotational constants A, B, C (GHz): 2.4452, 2.00427, 1.49723
Dipole moment mu (Debye): 3.7803
Isotropic polarizability alpha (Bohr^3): 74.16
HOMO energy (Hartree): -0.2287
LUMO energy (Hartree): 0.027
HOMO-LUMO gap (Hartree): 0.2557
Electronic spatial extent r2 (Bohr^2): 936.8272
Zero-point vibrational energy (Hartree): 0.149728
Internal energy at 0 K (Hartree): -401.958632
Internal energy at 298.15 K (Hartree): -401.951327
Enthalpy at 298.15 K (Hartree): -401.950382
Free energy at 298.15 K (Hartree): -401.990078
Heat capacity at 298.15 K (cal/mol K): 29.458
Atomization energy at 0 K (kcal/mol): -1807.4336254791
Atomization energy at 298.15 K (kcal/mol): -1818.8480141891
Atomization enthalpy at 298.15 K (kcal/mol): -1828.923298693
Atomization free energy at 298.15 K (kcal/mol): -1684.288749283