Molecule SMILES: Cc1c2c(co1)onn2
Rotational constants A, B, C (GHz): 3.50288, 1.63257, 1.12136
Dipole moment mu (Debye): 3.397
Isotropic polarizability alpha (Bohr^3): 69.05
HOMO energy (Hartree): -0.2282
LUMO energy (Hartree): -0.0673
HOMO-LUMO gap (Hartree): 0.1608
Electronic spatial extent r2 (Bohr^2): 990.9777
Zero-point vibrational energy (Hartree): 0.089113
Internal energy at 0 K (Hartree): -452.716595
Internal energy at 298.15 K (Hartree): -452.709528
Enthalpy at 298.15 K (Hartree): -452.708583
Free energy at 298.15 K (Hartree): -452.748289
Heat capacity at 298.15 K (cal/mol K): 26.219
Atomization energy at 0 K (kcal/mol): -1370.958445367
Atomization energy at 298.15 K (kcal/mol): -1378.078162481
Atomization enthalpy at 298.15 K (kcal/mol): -1385.18846696
Atomization free energy at 298.15 K (kcal/mol): -1280.832465242