Molecule SMILES: CC(=O)C1C2C3NC3C12
Rotational constants A, B, C (GHz): 2.95534, 1.47381, 1.42433
Dipole moment mu (Debye): 4.0458
Isotropic polarizability alpha (Bohr^3): 75.47
HOMO energy (Hartree): -0.2122
LUMO energy (Hartree): 0.0152
HOMO-LUMO gap (Hartree): 0.2275
Electronic spatial extent r2 (Bohr^2): 1008.1365
Zero-point vibrational energy (Hartree): 0.146454
Internal energy at 0 K (Hartree): -401.872232
Internal energy at 298.15 K (Hartree): -401.864183
Enthalpy at 298.15 K (Hartree): -401.863239
Free energy at 298.15 K (Hartree): -401.904894
Heat capacity at 298.15 K (cal/mol K): 31.132
Atomization energy at 0 K (kcal/mol): -1753.2168478791
Atomization energy at 298.15 K (kcal/mol): -1764.1643698931
Atomization enthalpy at 298.15 K (kcal/mol): -1774.240281906
Atomization free energy at 298.15 K (kcal/mol): -1630.835022627