Molecule SMILES: OC12CC3OC(C13)C2=O
Rotational constants A, B, C (GHz): 2.72915, 1.99875, 1.40849
Dipole moment mu (Debye): 2.2607
Isotropic polarizability alpha (Bohr^3): 64.63
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): -0.0349
HOMO-LUMO gap (Hartree): 0.2065
Electronic spatial extent r2 (Bohr^2): 893.0824
Zero-point vibrational energy (Hartree): 0.112549
Internal energy at 0 K (Hartree): -457.719275
Internal energy at 298.15 K (Hartree): -457.712372
Enthalpy at 298.15 K (Hartree): -457.711428
Free energy at 298.15 K (Hartree): -457.750423
Heat capacity at 298.15 K (cal/mol K): 27.35
Atomization energy at 0 K (kcal/mol): -1533.1726594121
Atomization energy at 298.15 K (kcal/mol): -1542.1730209991
Atomization enthalpy at 298.15 K (kcal/mol): -1550.4699449971
Atomization free energy at 298.15 K (kcal/mol): -1429.693287767