Molecule SMILES: CC1(C)CC2OC(=O)C12
Rotational constants A, B, C (GHz): 2.77069, 1.4812, 1.22595
Dipole moment mu (Debye): 4.1889
Isotropic polarizability alpha (Bohr^3): 74.67
HOMO energy (Hartree): -0.2689
LUMO energy (Hartree): 0.0083
HOMO-LUMO gap (Hartree): 0.2772
Electronic spatial extent r2 (Bohr^2): 1083.6125
Zero-point vibrational energy (Hartree): 0.158575
Internal energy at 0 K (Hartree): -423.047577
Internal energy at 298.15 K (Hartree): -423.039197
Enthalpy at 298.15 K (Hartree): -423.038253
Free energy at 298.15 K (Hartree): -423.080349
Heat capacity at 298.15 K (cal/mol K): 32.336
Atomization energy at 0 K (kcal/mol): -1875.1757320651
Atomization energy at 298.15 K (kcal/mol): -1886.8041013441
Atomization enthalpy at 298.15 K (kcal/mol): -1897.473009362
Atomization free energy at 298.15 K (kcal/mol): -1746.2295351641