Molecule SMILES: CC(=O)Nc1cocn1
Rotational constants A, B, C (GHz): 5.10865, 0.99568, 0.83769
Dipole moment mu (Debye): 2.1878
Isotropic polarizability alpha (Bohr^3): 69.3
HOMO energy (Hartree): -0.2225
LUMO energy (Hartree): -0.0043
HOMO-LUMO gap (Hartree): 0.2182
Electronic spatial extent r2 (Bohr^2): 1304.6326
Zero-point vibrational energy (Hartree): 0.113227
Internal energy at 0 K (Hartree): -454.013195
Internal energy at 298.15 K (Hartree): -454.004977
Enthalpy at 298.15 K (Hartree): -454.004033
Free energy at 298.15 K (Hartree): -454.047519
Heat capacity at 298.15 K (cal/mol K): 29
Atomization energy at 0 K (kcal/mol): -1556.734994853
Atomization energy at 298.15 K (kcal/mol): -1564.9095545961
Atomization enthalpy at 298.15 K (kcal/mol): -1573.206478594
Atomization free energy at 298.15 K (kcal/mol): -1454.888401626