Molecule SMILES: OC1CC2C3CC3(O)C12
Rotational constants A, B, C (GHz): 2.62062, 1.8258, 1.28786
Dipole moment mu (Debye): 3.0148
Isotropic polarizability alpha (Bohr^3): 74.73
HOMO energy (Hartree): -0.2203
LUMO energy (Hartree): 0.0596
HOMO-LUMO gap (Hartree): 0.2799
Electronic spatial extent r2 (Bohr^2): 1006.5251
Zero-point vibrational energy (Hartree): 0.159964
Internal energy at 0 K (Hartree): -422.980596
Internal energy at 298.15 K (Hartree): -422.972831
Enthalpy at 298.15 K (Hartree): -422.971887
Free energy at 298.15 K (Hartree): -423.012458
Heat capacity at 298.15 K (cal/mol K): 31.661
Atomization energy at 0 K (kcal/mol): -1833.1445517361
Atomization energy at 298.15 K (kcal/mol): -1845.1588390501
Atomization enthalpy at 298.15 K (kcal/mol): -1855.827747068
Atomization free energy at 298.15 K (kcal/mol): -1703.627321645