Molecule SMILES: CC1OC2C(O)CC12C
Rotational constants A, B, C (GHz): 2.16192, 1.64867, 1.29117
Dipole moment mu (Debye): 2.6815
Isotropic polarizability alpha (Bohr^3): 77.72
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): 0.064
HOMO-LUMO gap (Hartree): 0.3069
Electronic spatial extent r2 (Bohr^2): 1107.305
Zero-point vibrational energy (Hartree): 0.181677
Internal energy at 0 K (Hartree): -424.203225
Internal energy at 298.15 K (Hartree): -424.194278
Enthalpy at 298.15 K (Hartree): -424.193333
Free energy at 298.15 K (Hartree): -424.236739
Heat capacity at 298.15 K (cal/mol K): 34.803
Atomization energy at 0 K (kcal/mol): -1972.503632983
Atomization energy at 298.15 K (kcal/mol): -1985.5533101471
Atomization enthalpy at 298.15 K (kcal/mol): -1997.407582666
Atomization free energy at 298.15 K (kcal/mol): -1830.652085988