Molecule SMILES: Cc1cc2c(o1)ocn2
Rotational constants A, B, C (GHz): 5.32542, 1.3124, 1.05987
Dipole moment mu (Debye): 1.5604
Isotropic polarizability alpha (Bohr^3): 70.01
HOMO energy (Hartree): -0.2124
LUMO energy (Hartree): 0.0016
HOMO-LUMO gap (Hartree): 0.214
Electronic spatial extent r2 (Bohr^2): 1066.0705
Zero-point vibrational energy (Hartree): 0.102624
Internal energy at 0 K (Hartree): -436.713988
Internal energy at 298.15 K (Hartree): -436.707122
Enthalpy at 298.15 K (Hartree): -436.706177
Free energy at 298.15 K (Hartree): -436.745334
Heat capacity at 298.15 K (cal/mol K): 25.928
Atomization energy at 0 K (kcal/mol): -1517.9267007481
Atomization energy at 298.15 K (kcal/mol): -1526.0617274241
Atomization enthalpy at 298.15 K (kcal/mol): -1533.7650279081
Atomization free energy at 298.15 K (kcal/mol): -1421.2049735241