Molecule SMILES: c1coc(c1NC=O)N
Rotational constants A, B, C (GHz): 3.18975, 1.25458, 0.9048
Dipole moment mu (Debye): 3.8679
Isotropic polarizability alpha (Bohr^3): 71.73
HOMO energy (Hartree): -0.2066
LUMO energy (Hartree): 0.0054
HOMO-LUMO gap (Hartree): 0.212
Electronic spatial extent r2 (Bohr^2): 1201.0773
Zero-point vibrational energy (Hartree): 0.11409
Internal energy at 0 K (Hartree): -453.992284
Internal energy at 298.15 K (Hartree): -453.984222
Enthalpy at 298.15 K (Hartree): -453.983278
Free energy at 298.15 K (Hartree): -454.025282
Heat capacity at 298.15 K (cal/mol K): 29.698
Atomization energy at 0 K (kcal/mol): -1543.613154154
Atomization energy at 298.15 K (kcal/mol): -1551.885605301
Atomization enthalpy at 298.15 K (kcal/mol): -1560.182529299
Atomization free energy at 298.15 K (kcal/mol): -1440.934483993