Molecule SMILES: c1c2c(no1)COCC2
Rotational constants A, B, C (GHz): 3.5659, 1.52234, 1.10768
Dipole moment mu (Debye): 3.1614
Isotropic polarizability alpha (Bohr^3): 69.77
HOMO energy (Hartree): -0.2542
LUMO energy (Hartree): -0.0134
HOMO-LUMO gap (Hartree): 0.2408
Electronic spatial extent r2 (Bohr^2): 1036.1526
Zero-point vibrational energy (Hartree): 0.127354
Internal energy at 0 K (Hartree): -437.88328
Internal energy at 298.15 K (Hartree): -437.876593
Enthalpy at 298.15 K (Hartree): -437.875649
Free energy at 298.15 K (Hartree): -437.914451
Heat capacity at 298.15 K (cal/mol K): 26.239
Atomization energy at 0 K (kcal/mol): -1623.8163344621
Atomization energy at 298.15 K (kcal/mol): -1633.8407907371
Atomization enthalpy at 298.15 K (kcal/mol): -1642.7307107401
Atomization free energy at 298.15 K (kcal/mol): -1513.613831391