Molecule SMILES: Cc1c(c(c[nH]1)NC)O
Rotational constants A, B, C (GHz): 3.04112, 1.21478, 0.92695
Dipole moment mu (Debye): 2.6084
Isotropic polarizability alpha (Bohr^3): 80.64
HOMO energy (Hartree): -0.1761
LUMO energy (Hartree): 0.0463
HOMO-LUMO gap (Hartree): 0.2224
Electronic spatial extent r2 (Bohr^2): 1297.7105
Zero-point vibrational energy (Hartree): 0.159392
Internal energy at 0 K (Hartree): -419.23145
Internal energy at 298.15 K (Hartree): -419.221663
Enthalpy at 298.15 K (Hartree): -419.220719
Free energy at 298.15 K (Hartree): -419.266576
Heat capacity at 298.15 K (cal/mol K): 35.475
Atomization energy at 0 K (kcal/mol): -1829.682584583
Atomization energy at 298.15 K (kcal/mol): -1840.42742119
Atomization enthalpy at 298.15 K (kcal/mol): -1851.096329208
Atomization free energy at 298.15 K (kcal/mol): -1701.853353702