Molecule SMILES: CC1(C)OC(=O)C2CC12
Rotational constants A, B, C (GHz): 2.50075, 1.60097, 1.3
Dipole moment mu (Debye): 4.5506
Isotropic polarizability alpha (Bohr^3): 75.02
HOMO energy (Hartree): -0.2586
LUMO energy (Hartree): 0.0137
HOMO-LUMO gap (Hartree): 0.2723
Electronic spatial extent r2 (Bohr^2): 1060.6223
Zero-point vibrational energy (Hartree): 0.158908
Internal energy at 0 K (Hartree): -423.075572
Internal energy at 298.15 K (Hartree): -423.067253
Enthalpy at 298.15 K (Hartree): -423.066309
Free energy at 298.15 K (Hartree): -423.108004
Heat capacity at 298.15 K (cal/mol K): 32.63
Atomization energy at 0 K (kcal/mol): -1892.7428465201
Atomization energy at 298.15 K (kcal/mol): -1904.409493848
Atomization enthalpy at 298.15 K (kcal/mol): -1915.078401866
Atomization free energy at 298.15 K (kcal/mol): -1763.583296559