Molecule SMILES: CCc1c(c[nH]c1N)O
Rotational constants A, B, C (GHz): 1.95779, 1.67537, 0.96873
Dipole moment mu (Debye): 2.1036
Isotropic polarizability alpha (Bohr^3): 78.86
HOMO energy (Hartree): -0.1797
LUMO energy (Hartree): 0.0528
HOMO-LUMO gap (Hartree): 0.2325
Electronic spatial extent r2 (Bohr^2): 1231.0796
Zero-point vibrational energy (Hartree): 0.159218
Internal energy at 0 K (Hartree): -419.23793
Internal energy at 298.15 K (Hartree): -419.227973
Enthalpy at 298.15 K (Hartree): -419.227029
Free energy at 298.15 K (Hartree): -419.272826
Heat capacity at 298.15 K (cal/mol K): 36.331
Atomization energy at 0 K (kcal/mol): -1833.748842903
Atomization energy at 298.15 K (kcal/mol): -1844.3870029801
Atomization enthalpy at 298.15 K (kcal/mol): -1855.0559109981
Atomization free energy at 298.15 K (kcal/mol): -1705.7752849521