Molecule SMILES: COC(=O)C1CC(C)O1
Rotational constants A, B, C (GHz): 4.0015, 0.95058, 0.87749
Dipole moment mu (Debye): 2.2969
Isotropic polarizability alpha (Bohr^3): 72.93
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): -0.0015
HOMO-LUMO gap (Hartree): 0.2482
Electronic spatial extent r2 (Bohr^2): 1395.3601
Zero-point vibrational energy (Hartree): 0.157628
Internal energy at 0 K (Hartree): -460.179436
Internal energy at 298.15 K (Hartree): -460.169813
Enthalpy at 298.15 K (Hartree): -460.168868
Free energy at 298.15 K (Hartree): -460.215663
Heat capacity at 298.15 K (cal/mol K): 33.584
Atomization energy at 0 K (kcal/mol): -1821.2425885331
Atomization energy at 298.15 K (kcal/mol): -1832.090336616
Atomization enthalpy at 298.15 K (kcal/mol): -1842.758617125
Atomization free energy at 298.15 K (kcal/mol): -1694.208411555