Molecule SMILES: c1[nH]c(c(n1)N)OC=O
Rotational constants A, B, C (GHz): 3.34476, 1.17574, 0.91027
Dipole moment mu (Debye): 2.5965
Isotropic polarizability alpha (Bohr^3): 65.81
HOMO energy (Hartree): -0.2023
LUMO energy (Hartree): -0.0091
HOMO-LUMO gap (Hartree): 0.1932
Electronic spatial extent r2 (Bohr^2): 1196.2712
Zero-point vibrational energy (Hartree): 0.101716
Internal energy at 0 K (Hartree): -470.049245
Internal energy at 298.15 K (Hartree): -470.040996
Enthalpy at 298.15 K (Hartree): -470.040051
Free energy at 298.15 K (Hartree): -470.082792
Heat capacity at 298.15 K (cal/mol K): 29.375
Atomization energy at 0 K (kcal/mol): -1430.752522959
Atomization energy at 298.15 K (kcal/mol): -1438.01844967
Atomization enthalpy at 298.15 K (kcal/mol): -1445.721750154
Atomization free energy at 298.15 K (kcal/mol): -1334.795729206