Molecule SMILES: Cn1c(c(oc1=O)O)N
Rotational constants A, B, C (GHz): 2.39459, 1.69888, 1.00555
Dipole moment mu (Debye): 4.4517
Isotropic polarizability alpha (Bohr^3): 64.4
HOMO energy (Hartree): -0.189
LUMO energy (Hartree): 0.045
HOMO-LUMO gap (Hartree): 0.234
Electronic spatial extent r2 (Bohr^2): 1106.3991
Zero-point vibrational energy (Hartree): 0.111813
Internal energy at 0 K (Hartree): -491.124584
Internal energy at 298.15 K (Hartree): -491.115323
Enthalpy at 298.15 K (Hartree): -491.114379
Free energy at 298.15 K (Hartree): -491.15891
Heat capacity at 298.15 K (cal/mol K): 32.272
Atomization energy at 0 K (kcal/mol): -1489.9567420911
Atomization energy at 298.15 K (kcal/mol): -1497.476182438
Atomization enthalpy at 298.15 K (kcal/mol): -1505.773106436
Atomization free energy at 298.15 K (kcal/mol): -1387.85538021