Molecule SMILES: c1(nnn(n1)C(=O)N)O
Rotational constants A, B, C (GHz): 4.68382, 1.1612, 0.93051
Dipole moment mu (Debye): 3.3372
Isotropic polarizability alpha (Bohr^3): 58.59
HOMO energy (Hartree): -0.2737
LUMO energy (Hartree): -0.063
HOMO-LUMO gap (Hartree): 0.2107
Electronic spatial extent r2 (Bohr^2): 1132.4543
Zero-point vibrational energy (Hartree): 0.078381
Internal energy at 0 K (Hartree): -502.139908
Internal energy at 298.15 K (Hartree): -502.132243
Enthalpy at 298.15 K (Hartree): -502.131299
Free energy at 298.15 K (Hartree): -502.172641
Heat capacity at 298.15 K (cal/mol K): 27.403
Atomization energy at 0 K (kcal/mol): -1190.436028738
Atomization energy at 298.15 K (kcal/mol): -1196.290060199
Atomization enthalpy at 298.15 K (kcal/mol): -1202.807996182
Atomization free energy at 298.15 K (kcal/mol): -1106.723190593