Molecule SMILES: C1C=Cc2c1[nH]c(n2)O
Rotational constants A, B, C (GHz): 5.10059, 1.26807, 1.022
Dipole moment mu (Debye): 2.422
Isotropic polarizability alpha (Bohr^3): 73.44
HOMO energy (Hartree): -0.1798
LUMO energy (Hartree): 0.0038
HOMO-LUMO gap (Hartree): 0.1836
Electronic spatial extent r2 (Bohr^2): 1093.1846
Zero-point vibrational energy (Hartree): 0.115425
Internal energy at 0 K (Hartree): -416.85208
Internal energy at 298.15 K (Hartree): -416.845093
Enthalpy at 298.15 K (Hartree): -416.844149
Free energy at 298.15 K (Hartree): -416.883237
Heat capacity at 298.15 K (cal/mol K): 27.671
Atomization energy at 0 K (kcal/mol): -1592.309735081
Atomization energy at 298.15 K (kcal/mol): -1601.257385912
Atomization enthalpy at 298.15 K (kcal/mol): -1609.55430991
Atomization free energy at 298.15 K (kcal/mol): -1488.7318445231