Molecule SMILES: Cc1c(noc1NC)O
Rotational constants A, B, C (GHz): 3.14972, 1.24558, 0.90608
Dipole moment mu (Debye): 3.0031
Isotropic polarizability alpha (Bohr^3): 73.58
HOMO energy (Hartree): -0.1994
LUMO energy (Hartree): 0.0298
HOMO-LUMO gap (Hartree): 0.2292
Electronic spatial extent r2 (Bohr^2): 1259.2064
Zero-point vibrational energy (Hartree): 0.135229
Internal energy at 0 K (Hartree): -455.145874
Internal energy at 298.15 K (Hartree): -455.136445
Enthalpy at 298.15 K (Hartree): -455.1355
Free energy at 298.15 K (Hartree): -455.180618
Heat capacity at 298.15 K (cal/mol K): 33.317
Atomization energy at 0 K (kcal/mol): -1639.6496415501
Atomization energy at 298.15 K (kcal/mol): -1648.841393382
Atomization enthalpy at 298.15 K (kcal/mol): -1658.323681881
Atomization free energy at 298.15 K (kcal/mol): -1524.695640331