Molecule SMILES: Cc1c(ocn1)N
Rotational constants A, B, C (GHz): 3.63168, 3.48374, 1.81545
Dipole moment mu (Debye): 2.2985
Isotropic polarizability alpha (Bohr^3): 55.55
HOMO energy (Hartree): -0.2294
LUMO energy (Hartree): 0.0104
HOMO-LUMO gap (Hartree): 0.2398
Electronic spatial extent r2 (Bohr^2): 669.1394
Zero-point vibrational energy (Hartree): 0.102795
Internal energy at 0 K (Hartree): -340.670034
Internal energy at 298.15 K (Hartree): -340.663334
Enthalpy at 298.15 K (Hartree): -340.66239
Free energy at 298.15 K (Hartree): -340.700658
Heat capacity at 298.15 K (cal/mol K): 23.806
Atomization energy at 0 K (kcal/mol): -1285.770333563
Atomization energy at 298.15 K (kcal/mol): -1293.119718971
Atomization enthalpy at 298.15 K (kcal/mol): -1300.231905977
Atomization free energy at 298.15 K (kcal/mol): -1200.112217518