Molecule SMILES: N=C1C2C3CC(=O)N1C23
Rotational constants A, B, C (GHz): 2.54004, 2.16528, 1.47059
Dipole moment mu (Debye): 4.1694
Isotropic polarizability alpha (Bohr^3): 70.09
HOMO energy (Hartree): -0.2616
LUMO energy (Hartree): -0.0307
HOMO-LUMO gap (Hartree): 0.2308
Electronic spatial extent r2 (Bohr^2): 881.7019
Zero-point vibrational energy (Hartree): 0.11427
Internal energy at 0 K (Hartree): -416.79459
Internal energy at 298.15 K (Hartree): -416.788036
Enthalpy at 298.15 K (Hartree): -416.787092
Free energy at 298.15 K (Hartree): -416.825632
Heat capacity at 298.15 K (cal/mol K): 26.15
Atomization energy at 0 K (kcal/mol): -1556.2342426711
Atomization energy at 298.15 K (kcal/mol): -1565.453604899
Atomization enthalpy at 298.15 K (kcal/mol): -1573.750528897
Atomization free energy at 298.15 K (kcal/mol): -1452.584188578