Molecule SMILES: Cc1c(cco1)NC
Rotational constants A, B, C (GHz): 3.34564, 1.78941, 1.18766
Dipole moment mu (Debye): 1.5618
Isotropic polarizability alpha (Bohr^3): 72.46
HOMO energy (Hartree): -0.1776
LUMO energy (Hartree): 0.0295
HOMO-LUMO gap (Hartree): 0.207
Electronic spatial extent r2 (Bohr^2): 1009.5462
Zero-point vibrational energy (Hartree): 0.14224
Internal energy at 0 K (Hartree): -363.884746
Internal energy at 298.15 K (Hartree): -363.876379
Enthalpy at 298.15 K (Hartree): -363.875435
Free energy at 298.15 K (Hartree): -363.918199
Heat capacity at 298.15 K (cal/mol K): 29.905
Atomization energy at 0 K (kcal/mol): -1664.917546453
Atomization energy at 298.15 K (kcal/mol): -1674.776340352
Atomization enthalpy at 298.15 K (kcal/mol): -1684.259883869
Atomization free energy at 298.15 K (kcal/mol): -1552.159199225