Molecule SMILES: c1coc(c1C(=O)N)N
Rotational constants A, B, C (GHz): 2.87748, 1.51807, 0.99546
Dipole moment mu (Debye): 2.0515
Isotropic polarizability alpha (Bohr^3): 71.1
HOMO energy (Hartree): -0.1932
LUMO energy (Hartree): 0.0058
HOMO-LUMO gap (Hartree): 0.199
Electronic spatial extent r2 (Bohr^2): 1106.876
Zero-point vibrational energy (Hartree): 0.113982
Internal energy at 0 K (Hartree): -454.01748
Internal energy at 298.15 K (Hartree): -454.009411
Enthalpy at 298.15 K (Hartree): -454.008467
Free energy at 298.15 K (Hartree): -454.049902
Heat capacity at 298.15 K (cal/mol K): 31.031
Atomization energy at 0 K (kcal/mol): -1559.423870918
Atomization energy at 298.15 K (kcal/mol): -1567.691929502
Atomization enthalpy at 298.15 K (kcal/mol): -1575.9888535
Atomization free energy at 298.15 K (kcal/mol): -1456.383755573