Molecule SMILES: c1cocc(c1=O)O
Rotational constants A, B, C (GHz): 3.40167, 2.30883, 1.37534
Dipole moment mu (Debye): 4.5514
Isotropic polarizability alpha (Bohr^3): 59.66
HOMO energy (Hartree): -0.2328
LUMO energy (Hartree): -0.0369
HOMO-LUMO gap (Hartree): 0.1959
Electronic spatial extent r2 (Bohr^2): 806.1349
Zero-point vibrational energy (Hartree): 0.084937
Internal energy at 0 K (Hartree): -418.510779
Internal energy at 298.15 K (Hartree): -418.504439
Enthalpy at 298.15 K (Hartree): -418.503495
Free energy at 298.15 K (Hartree): -418.541193
Heat capacity at 298.15 K (cal/mol K): 24.083
Atomization energy at 0 K (kcal/mol): -1306.5302138101
Atomization energy at 298.15 K (kcal/mol): -1313.217577223
Atomization enthalpy at 298.15 K (kcal/mol): -1319.736140715
Atomization free energy at 298.15 K (kcal/mol): -1225.088330736