Molecule SMILES: CCc1c[nH]c(c1N)O
Rotational constants A, B, C (GHz): 2.85708, 1.22801, 0.92419
Dipole moment mu (Debye): 0.5109
Isotropic polarizability alpha (Bohr^3): 78.79
HOMO energy (Hartree): -0.1734
LUMO energy (Hartree): 0.0611
HOMO-LUMO gap (Hartree): 0.2345
Electronic spatial extent r2 (Bohr^2): 1286.6524
Zero-point vibrational energy (Hartree): 0.160006
Internal energy at 0 K (Hartree): -419.240926
Internal energy at 298.15 K (Hartree): -419.231411
Enthalpy at 298.15 K (Hartree): -419.230467
Free energy at 298.15 K (Hartree): -419.275219
Heat capacity at 298.15 K (cal/mol K): 35.655
Atomization energy at 0 K (kcal/mol): -1835.628859867
Atomization energy at 298.15 K (kcal/mol): -1846.544378922
Atomization enthalpy at 298.15 K (kcal/mol): -1857.21328694
Atomization free energy at 298.15 K (kcal/mol): -1707.276913989