Molecule SMILES: CC(=O)N
Rotational constants A, B, C (GHz): 10.78886, 9.27509, 5.14977
Dipole moment mu (Debye): 3.6367
Isotropic polarizability alpha (Bohr^3): 31.83
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): 0.0347
HOMO-LUMO gap (Hartree): 0.2783
Electronic spatial extent r2 (Bohr^2): 267.6148
Zero-point vibrational energy (Hartree): 0.07319
Internal energy at 0 K (Hartree): -209.159302
Internal energy at 298.15 K (Hartree): -209.15402
Enthalpy at 298.15 K (Hartree): -209.153076
Free energy at 298.15 K (Hartree): -209.187468
Heat capacity at 298.15 K (cal/mol K): 16.561
Atomization energy at 0 K (kcal/mol): -825.772351077
Atomization energy at 298.15 K (kcal/mol): -830.456078253
Atomization enthalpy at 298.15 K (kcal/mol): -835.198163766
Atomization free energy at 298.15 K (kcal/mol): -772.94676093