Molecule SMILES: CCC12CC1(CO)OC2
Rotational constants A, B, C (GHz): 2.23154, 1.33529, 0.99192
Dipole moment mu (Debye): 1.2854
Isotropic polarizability alpha (Bohr^3): 78.72
HOMO energy (Hartree): -0.2296
LUMO energy (Hartree): 0.0619
HOMO-LUMO gap (Hartree): 0.2916
Electronic spatial extent r2 (Bohr^2): 1286.4305
Zero-point vibrational energy (Hartree): 0.181096
Internal energy at 0 K (Hartree): -424.182431
Internal energy at 298.15 K (Hartree): -424.172799
Enthalpy at 298.15 K (Hartree): -424.171854
Free energy at 298.15 K (Hartree): -424.21727
Heat capacity at 298.15 K (cal/mol K): 35.702
Atomization energy at 0 K (kcal/mol): -1959.4552108371
Atomization energy at 298.15 K (kcal/mol): -1972.0750443361
Atomization enthalpy at 298.15 K (kcal/mol): -1983.929316855
Atomization free energy at 298.15 K (kcal/mol): -1818.4351132671