Molecule SMILES: CC12CC(O)C1C1OC21
Rotational constants A, B, C (GHz): 2.56068, 1.80481, 1.3593
Dipole moment mu (Debye): 2.8738
Isotropic polarizability alpha (Bohr^3): 73.64
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): 0.0645
HOMO-LUMO gap (Hartree): 0.3087
Electronic spatial extent r2 (Bohr^2): 999.7127
Zero-point vibrational energy (Hartree): 0.158954
Internal energy at 0 K (Hartree): -422.96625
Internal energy at 298.15 K (Hartree): -422.958473
Enthalpy at 298.15 K (Hartree): -422.957529
Free energy at 298.15 K (Hartree): -422.99794
Heat capacity at 298.15 K (cal/mol K): 31.65
Atomization energy at 0 K (kcal/mol): -1824.1423076221
Atomization energy at 298.15 K (kcal/mol): -1836.1490648281
Atomization enthalpy at 298.15 K (kcal/mol): -1846.8179728461
Atomization free energy at 298.15 K (kcal/mol): -1694.5171459831