Molecule SMILES: Cc1cc(oc1N)CO
Rotational constants A, B, C (GHz): 3.19854, 1.06734, 0.84949
Dipole moment mu (Debye): 2.5576
Isotropic polarizability alpha (Bohr^3): 78.11
HOMO energy (Hartree): -0.1828
LUMO energy (Hartree): 0.0276
HOMO-LUMO gap (Hartree): 0.2104
Electronic spatial extent r2 (Bohr^2): 1368.9401
Zero-point vibrational energy (Hartree): 0.146904
Internal energy at 0 K (Hartree): -439.112377
Internal energy at 298.15 K (Hartree): -439.102667
Enthalpy at 298.15 K (Hartree): -439.101723
Free energy at 298.15 K (Hartree): -439.147422
Heat capacity at 298.15 K (cal/mol K): 34.663
Atomization energy at 0 K (kcal/mol): -1767.234143921
Atomization energy at 298.15 K (kcal/mol): -1777.138745977
Atomization enthalpy at 298.15 K (kcal/mol): -1787.21465799
Atomization free energy at 298.15 K (kcal/mol): -1646.091648944