Molecule SMILES: Cc1c[nH]cc1C=O
Rotational constants A, B, C (GHz): 3.22635, 1.88771, 1.19976
Dipole moment mu (Debye): 4.6092
Isotropic polarizability alpha (Bohr^3): 70.76
HOMO energy (Hartree): -0.2222
LUMO energy (Hartree): -0.0288
HOMO-LUMO gap (Hartree): 0.1934
Electronic spatial extent r2 (Bohr^2): 954.1602
Zero-point vibrational energy (Hartree): 0.119816
Internal energy at 0 K (Hartree): -362.721043
Internal energy at 298.15 K (Hartree): -362.713567
Enthalpy at 298.15 K (Hartree): -362.712623
Free energy at 298.15 K (Hartree): -362.752859
Heat capacity at 298.15 K (cal/mol K): 27.267
Atomization energy at 0 K (kcal/mol): -1562.53506054
Atomization energy at 298.15 K (kcal/mol): -1571.1758594701
Atomization enthalpy at 298.15 K (kcal/mol): -1579.473410977
Atomization free energy at 298.15 K (kcal/mol): -1462.120442851