Molecule SMILES: c1c(ocn1)COC=O
Rotational constants A, B, C (GHz): 4.59714, 0.90413, 0.811
Dipole moment mu (Debye): 3.429
Isotropic polarizability alpha (Bohr^3): 65.38
HOMO energy (Hartree): -0.2624
LUMO energy (Hartree): -0.0247
HOMO-LUMO gap (Hartree): 0.2377
Electronic spatial extent r2 (Bohr^2): 1336.0236
Zero-point vibrational energy (Hartree): 0.101313
Internal energy at 0 K (Hartree): -473.866113
Internal energy at 298.15 K (Hartree): -473.858292
Enthalpy at 298.15 K (Hartree): -473.857348
Free energy at 298.15 K (Hartree): -473.900388
Heat capacity at 298.15 K (cal/mol K): 26.708
Atomization energy at 0 K (kcal/mol): -1476.7106546101
Atomization energy at 298.15 K (kcal/mol): -1484.245782682
Atomization enthalpy at 298.15 K (kcal/mol): -1491.949710675
Atomization free energy at 298.15 K (kcal/mol): -1381.5708775751