Molecule SMILES: COCC(=O)C1CO1
Rotational constants A, B, C (GHz): 4.2139, 1.22815, 1.10554
Dipole moment mu (Debye): 2.7928
Isotropic polarizability alpha (Bohr^3): 61.69
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): -0.0319
HOMO-LUMO gap (Hartree): 0.2097
Electronic spatial extent r2 (Bohr^2): 1096.4549
Zero-point vibrational energy (Hartree): 0.127793
Internal energy at 0 K (Hartree): -420.845954
Internal energy at 298.15 K (Hartree): -420.837382
Enthalpy at 298.15 K (Hartree): -420.836438
Free energy at 298.15 K (Hartree): -420.879878
Heat capacity at 298.15 K (cal/mol K): 29.378
Atomization energy at 0 K (kcal/mol): -1516.1703030571
Atomization energy at 298.15 K (kcal/mol): -1525.011277358
Atomization enthalpy at 298.15 K (kcal/mol): -1533.90182487
Atomization free energy at 298.15 K (kcal/mol): -1410.189053029