Molecule SMILES: COCC(C=O)C1CC1
Rotational constants A, B, C (GHz): 2.34196, 0.99768, 0.74436
Dipole moment mu (Debye): 3.6416
Isotropic polarizability alpha (Bohr^3): 80.82
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): -0.0143
HOMO-LUMO gap (Hartree): 0.2259
Electronic spatial extent r2 (Bohr^2): 1568.7934
Zero-point vibrational energy (Hartree): 0.179757
Internal energy at 0 K (Hartree): -424.207394
Internal energy at 298.15 K (Hartree): -424.197026
Enthalpy at 298.15 K (Hartree): -424.196082
Free energy at 298.15 K (Hartree): -424.244035
Heat capacity at 298.15 K (cal/mol K): 36.042
Atomization energy at 0 K (kcal/mol): -1975.1197180041
Atomization energy at 298.15 K (kcal/mol): -1987.277704879
Atomization enthalpy at 298.15 K (kcal/mol): -1999.132604907
Atomization free energy at 298.15 K (kcal/mol): -1835.230391652