Molecule SMILES: COC1(COC1=O)C=O
Rotational constants A, B, C (GHz): 2.28151, 1.47499, 1.28435
Dipole moment mu (Debye): 2.051
Isotropic polarizability alpha (Bohr^3): 62.28
HOMO energy (Hartree): -0.2559
LUMO energy (Hartree): -0.0564
HOMO-LUMO gap (Hartree): 0.1995
Electronic spatial extent r2 (Bohr^2): 1044.7791
Zero-point vibrational energy (Hartree): 0.10984
Internal energy at 0 K (Hartree): -494.905408
Internal energy at 298.15 K (Hartree): -494.896519
Enthalpy at 298.15 K (Hartree): -494.895575
Free energy at 298.15 K (Hartree): -494.939516
Heat capacity at 298.15 K (cal/mol K): 30.538
Atomization energy at 0 K (kcal/mol): -1513.2969393461
Atomization energy at 298.15 K (kcal/mol): -1521.0504405501
Atomization enthalpy at 298.15 K (kcal/mol): -1529.3473645481
Atomization free energy at 298.15 K (kcal/mol): -1411.4189706691