Molecule SMILES: Cc1cc(c([nH]1)NC)O
Rotational constants A, B, C (GHz): 2.76286, 1.21078, 0.89398
Dipole moment mu (Debye): 0.9789
Isotropic polarizability alpha (Bohr^3): 81.18
HOMO energy (Hartree): -0.1731
LUMO energy (Hartree): 0.0516
HOMO-LUMO gap (Hartree): 0.2247
Electronic spatial extent r2 (Bohr^2): 1336.3338
Zero-point vibrational energy (Hartree): 0.158785
Internal energy at 0 K (Hartree): -419.232453
Internal energy at 298.15 K (Hartree): -419.222375
Enthalpy at 298.15 K (Hartree): -419.221431
Free energy at 298.15 K (Hartree): -419.267941
Heat capacity at 298.15 K (cal/mol K): 36.046
Atomization energy at 0 K (kcal/mol): -1830.3119761101
Atomization energy at 298.15 K (kcal/mol): -1840.874207598
Atomization enthalpy at 298.15 K (kcal/mol): -1851.543115616
Atomization free energy at 298.15 K (kcal/mol): -1702.709903487