Molecule SMILES: CC1(C=O)C2C3OC1C23
Rotational constants A, B, C (GHz): 2.88591, 1.71246, 1.39838
Dipole moment mu (Debye): 2.0517
Isotropic polarizability alpha (Bohr^3): 71.18
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): -0.0271
HOMO-LUMO gap (Hartree): 0.214
Electronic spatial extent r2 (Bohr^2): 954.3459
Zero-point vibrational energy (Hartree): 0.134212
Internal energy at 0 K (Hartree): -421.762736
Internal energy at 298.15 K (Hartree): -421.754963
Enthalpy at 298.15 K (Hartree): -421.754018
Free energy at 298.15 K (Hartree): -421.794974
Heat capacity at 298.15 K (cal/mol K): 29.802
Atomization energy at 0 K (kcal/mol): -1696.7780609101
Atomization energy at 298.15 K (kcal/mol): -1707.010222664
Atomization enthalpy at 298.15 K (kcal/mol): -1716.492511163
Atomization free energy at 298.15 K (kcal/mol): -1580.8677359751