Molecule SMILES: Cc1cc(on1)C=O
Rotational constants A, B, C (GHz): 7.55944, 1.26673, 1.0923
Dipole moment mu (Debye): 4.8711
Isotropic polarizability alpha (Bohr^3): 64.65
HOMO energy (Hartree): -0.2725
LUMO energy (Hartree): -0.0814
HOMO-LUMO gap (Hartree): 0.1911
Electronic spatial extent r2 (Bohr^2): 1020.9359
Zero-point vibrational energy (Hartree): 0.094792
Internal energy at 0 K (Hartree): -398.609231
Internal energy at 298.15 K (Hartree): -398.602049
Enthalpy at 298.15 K (Hartree): -398.601104
Free energy at 298.15 K (Hartree): -398.641003
Heat capacity at 298.15 K (cal/mol K): 25.096
Atomization energy at 0 K (kcal/mol): -1356.0387913831
Atomization energy at 298.15 K (kcal/mol): -1363.086344962
Atomization enthalpy at 298.15 K (kcal/mol): -1370.19727695
Atomization free energy at 298.15 K (kcal/mol): -1268.711501398