Molecule SMILES: COCC1CCOC1=O
Rotational constants A, B, C (GHz): 3.1476, 1.13551, 0.87785
Dipole moment mu (Debye): 3.4866
Isotropic polarizability alpha (Bohr^3): 72
HOMO energy (Hartree): -0.2524
LUMO energy (Hartree): 0.0093
HOMO-LUMO gap (Hartree): 0.2616
Electronic spatial extent r2 (Bohr^2): 1319.2611
Zero-point vibrational energy (Hartree): 0.159376
Internal energy at 0 K (Hartree): -460.195751
Internal energy at 298.15 K (Hartree): -460.186642
Enthalpy at 298.15 K (Hartree): -460.185698
Free energy at 298.15 K (Hartree): -460.230969
Heat capacity at 298.15 K (cal/mol K): 32.132
Atomization energy at 0 K (kcal/mol): -1831.4803978681
Atomization energy at 298.15 K (kcal/mol): -1842.6506855771
Atomization enthalpy at 298.15 K (kcal/mol): -1853.3195935951
Atomization free energy at 298.15 K (kcal/mol): -1703.813064309