Molecule SMILES: Cc1c(noc1OC)N
Rotational constants A, B, C (GHz): 3.16962, 1.27862, 0.9228
Dipole moment mu (Debye): 2.1229
Isotropic polarizability alpha (Bohr^3): 73.15
HOMO energy (Hartree): -0.2118
LUMO energy (Hartree): 0.0307
HOMO-LUMO gap (Hartree): 0.2425
Electronic spatial extent r2 (Bohr^2): 1243.3042
Zero-point vibrational energy (Hartree): 0.13524
Internal energy at 0 K (Hartree): -455.140073
Internal energy at 298.15 K (Hartree): -455.130702
Enthalpy at 298.15 K (Hartree): -455.129758
Free energy at 298.15 K (Hartree): -455.174525
Heat capacity at 298.15 K (cal/mol K): 33.226
Atomization energy at 0 K (kcal/mol): -1636.009461841
Atomization energy at 298.15 K (kcal/mol): -1645.237609195
Atomization enthalpy at 298.15 K (kcal/mol): -1654.720525203
Atomization free energy at 298.15 K (kcal/mol): -1520.8722279941