Molecule SMILES: CCC(OC)C=O
Rotational constants A, B, C (GHz): 2.7865, 2.22668, 1.34132
Dipole moment mu (Debye): 1.9328
Isotropic polarizability alpha (Bohr^3): 61.68
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): -0.0301
HOMO-LUMO gap (Hartree): 0.2135
Electronic spatial extent r2 (Bohr^2): 919.2043
Zero-point vibrational energy (Hartree): 0.145213
Internal energy at 0 K (Hartree): -346.855622
Internal energy at 298.15 K (Hartree): -346.846859
Enthalpy at 298.15 K (Hartree): -346.845914
Free energy at 298.15 K (Hartree): -346.889275
Heat capacity at 298.15 K (cal/mol K): 29.611
Atomization energy at 0 K (kcal/mol): -1562.418343866
Atomization energy at 298.15 K (kcal/mol): -1572.028016692
Atomization enthalpy at 298.15 K (kcal/mol): -1581.511560209
Atomization free energy at 298.15 K (kcal/mol): -1452.279219204