Molecule SMILES: Cc1ccn(c1O)C=O
Rotational constants A, B, C (GHz): 3.41022, 1.26906, 0.93022
Dipole moment mu (Debye): 4.0088
Isotropic polarizability alpha (Bohr^3): 75.68
HOMO energy (Hartree): -0.2016
LUMO energy (Hartree): -0.0263
HOMO-LUMO gap (Hartree): 0.1754
Electronic spatial extent r2 (Bohr^2): 1203.3933
Zero-point vibrational energy (Hartree): 0.123462
Internal energy at 0 K (Hartree): -437.943444
Internal energy at 298.15 K (Hartree): -437.934528
Enthalpy at 298.15 K (Hartree): -437.933584
Free energy at 298.15 K (Hartree): -437.97758
Heat capacity at 298.15 K (cal/mol K): 31.723
Atomization energy at 0 K (kcal/mol): -1661.569785938
Atomization energy at 298.15 K (kcal/mol): -1670.195524652
Atomization enthalpy at 298.15 K (kcal/mol): -1679.085444655
Atomization free energy at 298.15 K (kcal/mol): -1553.227847052