Molecule SMILES: C1CN1c2[nH]c(=O)on2
Rotational constants A, B, C (GHz): 5.39784, 1.06135, 0.93058
Dipole moment mu (Debye): 5.9077
Isotropic polarizability alpha (Bohr^3): 64.84
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): 0.0057
HOMO-LUMO gap (Hartree): 0.2518
Electronic spatial extent r2 (Bohr^2): 1189.8901
Zero-point vibrational energy (Hartree): 0.102037
Internal energy at 0 K (Hartree): -469.994243
Internal energy at 298.15 K (Hartree): -469.986904
Enthalpy at 298.15 K (Hartree): -469.98596
Free energy at 298.15 K (Hartree): -470.026627
Heat capacity at 298.15 K (cal/mol K): 27.011
Atomization energy at 0 K (kcal/mol): -1396.238272941
Atomization energy at 298.15 K (kcal/mol): -1404.075232842
Atomization enthalpy at 298.15 K (kcal/mol): -1411.779160835
Atomization free energy at 298.15 K (kcal/mol): -1299.551686221