Molecule SMILES: c1c[nH]cc1C=O
Rotational constants A, B, C (GHz): 7.99151, 1.98603, 1.59071
Dipole moment mu (Debye): 4.6613
Isotropic polarizability alpha (Bohr^3): 58.98
HOMO energy (Hartree): -0.2273
LUMO energy (Hartree): -0.0298
HOMO-LUMO gap (Hartree): 0.1975
Electronic spatial extent r2 (Bohr^2): 713.4916
Zero-point vibrational energy (Hartree): 0.092211
Internal energy at 0 K (Hartree): -323.427722
Internal energy at 298.15 K (Hartree): -323.421948
Enthalpy at 298.15 K (Hartree): -323.421004
Free energy at 298.15 K (Hartree): -323.457314
Heat capacity at 298.15 K (cal/mol K): 21.21
Atomization energy at 0 K (kcal/mol): -1282.6641640131
Atomization energy at 298.15 K (kcal/mol): -1289.70669752
Atomization enthalpy at 298.15 K (kcal/mol): -1296.225888521
Atomization free energy at 298.15 K (kcal/mol): -1203.352046485