Molecule SMILES: CC1(CO)CC2OC2C1
Rotational constants A, B, C (GHz): 3.25755, 1.15859, 1.13386
Dipole moment mu (Debye): 1.1085
Isotropic polarizability alpha (Bohr^3): 76.85
HOMO energy (Hartree): -0.2557
LUMO energy (Hartree): 0.0699
HOMO-LUMO gap (Hartree): 0.3256
Electronic spatial extent r2 (Bohr^2): 1184.1604
Zero-point vibrational energy (Hartree): 0.182628
Internal energy at 0 K (Hartree): -424.219848
Internal energy at 298.15 K (Hartree): -424.211097
Enthalpy at 298.15 K (Hartree): -424.210152
Free energy at 298.15 K (Hartree): -424.252843
Heat capacity at 298.15 K (cal/mol K): 34.331
Atomization energy at 0 K (kcal/mol): -1982.9347150901
Atomization energy at 298.15 K (kcal/mol): -1996.107384018
Atomization enthalpy at 298.15 K (kcal/mol): -2007.961656537
Atomization free energy at 298.15 K (kcal/mol): -1840.757490924