Molecule SMILES: Cc1[nH]c(c(n1)O)N
Rotational constants A, B, C (GHz): 3.59519, 1.78141, 1.2078
Dipole moment mu (Debye): 1.7631
Isotropic polarizability alpha (Bohr^3): 64.62
HOMO energy (Hartree): -0.1857
LUMO energy (Hartree): 0.0392
HOMO-LUMO gap (Hartree): 0.2249
Electronic spatial extent r2 (Bohr^2): 963.2841
Zero-point vibrational energy (Hartree): 0.119755
Internal energy at 0 K (Hartree): -396.023448
Internal energy at 298.15 K (Hartree): -396.015148
Enthalpy at 298.15 K (Hartree): -396.014204
Free energy at 298.15 K (Hartree): -396.056457
Heat capacity at 298.15 K (cal/mol K): 29.707
Atomization energy at 0 K (kcal/mol): -1454.745957083
Atomization energy at 298.15 K (kcal/mol): -1462.868433579
Atomization enthalpy at 298.15 K (kcal/mol): -1471.165985086
Atomization free energy at 298.15 K (kcal/mol): -1354.463743793