Molecule SMILES: c1c2c(on1)COCC2
Rotational constants A, B, C (GHz): 3.58534, 1.52481, 1.11024
Dipole moment mu (Debye): 2.9093
Isotropic polarizability alpha (Bohr^3): 70.15
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): -0.0107
HOMO-LUMO gap (Hartree): 0.2375
Electronic spatial extent r2 (Bohr^2): 1035.456
Zero-point vibrational energy (Hartree): 0.127347
Internal energy at 0 K (Hartree): -437.883376
Internal energy at 298.15 K (Hartree): -437.876666
Enthalpy at 298.15 K (Hartree): -437.875722
Free energy at 298.15 K (Hartree): -437.914576
Heat capacity at 298.15 K (cal/mol K): 26.174
Atomization energy at 0 K (kcal/mol): -1623.8765753261
Atomization energy at 298.15 K (kcal/mol): -1633.8865988941
Atomization enthalpy at 298.15 K (kcal/mol): -1642.7765188971
Atomization free energy at 298.15 K (kcal/mol): -1513.6922700161