Molecule SMILES: CCC1OC1(CO)C=O
Rotational constants A, B, C (GHz): 2.25352, 1.14089, 0.85912
Dipole moment mu (Debye): 3.3136
Isotropic polarizability alpha (Bohr^3): 73.43
HOMO energy (Hartree): -0.2531
LUMO energy (Hartree): -0.041
HOMO-LUMO gap (Hartree): 0.2121
Electronic spatial extent r2 (Bohr^2): 1396.9229
Zero-point vibrational energy (Hartree): 0.155805
Internal energy at 0 K (Hartree): -460.146541
Internal energy at 298.15 K (Hartree): -460.136338
Enthalpy at 298.15 K (Hartree): -460.135394
Free energy at 298.15 K (Hartree): -460.182587
Heat capacity at 298.15 K (cal/mol K): 35.648
Atomization energy at 0 K (kcal/mol): -1800.6006799781
Atomization energy at 298.15 K (kcal/mol): -1811.0844728411
Atomization enthalpy at 298.15 K (kcal/mol): -1821.7533808591
Atomization free energy at 298.15 K (kcal/mol): -1673.4529238711