Molecule SMILES: c1coc(cc1=O)O
Rotational constants A, B, C (GHz): 4.08132, 1.88314, 1.28858
Dipole moment mu (Debye): 5.2914
Isotropic polarizability alpha (Bohr^3): 59.4
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): -0.0308
HOMO-LUMO gap (Hartree): 0.2016
Electronic spatial extent r2 (Bohr^2): 849.8632
Zero-point vibrational energy (Hartree): 0.084813
Internal energy at 0 K (Hartree): -418.526902
Internal energy at 298.15 K (Hartree): -418.520547
Enthalpy at 298.15 K (Hartree): -418.519603
Free energy at 298.15 K (Hartree): -418.557371
Heat capacity at 298.15 K (cal/mol K): 24.07
Atomization energy at 0 K (kcal/mol): -1316.6475414171
Atomization energy at 298.15 K (kcal/mol): -1323.3254921951
Atomization enthalpy at 298.15 K (kcal/mol): -1329.8440556871
Atomization free energy at 298.15 K (kcal/mol): -1235.240171338