Molecule SMILES: c1c2c(c[nH]1)onn2
Rotational constants A, B, C (GHz): 5.52632, 2.23301, 1.59038
Dipole moment mu (Debye): 5.6282
Isotropic polarizability alpha (Bohr^3): 59.48
HOMO energy (Hartree): -0.2225
LUMO energy (Hartree): -0.0476
HOMO-LUMO gap (Hartree): 0.1748
Electronic spatial extent r2 (Bohr^2): 705.1751
Zero-point vibrational energy (Hartree): 0.07459
Internal energy at 0 K (Hartree): -393.557623
Internal energy at 298.15 K (Hartree): -393.552206
Enthalpy at 298.15 K (Hartree): -393.551262
Free energy at 298.15 K (Hartree): -393.586874
Heat capacity at 298.15 K (cal/mol K): 21.318
Atomization energy at 0 K (kcal/mol): -1163.121816986
Atomization energy at 298.15 K (kcal/mol): -1169.499190953
Atomization enthalpy at 298.15 K (kcal/mol): -1175.42475844
Atomization free energy at 298.15 K (kcal/mol): -1087.223348418