Molecule SMILES: CC1C2CC3OC3C12O
Rotational constants A, B, C (GHz): 2.12442, 1.8152, 1.49676
Dipole moment mu (Debye): 0.5535
Isotropic polarizability alpha (Bohr^3): 73.98
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): 0.0776
HOMO-LUMO gap (Hartree): 0.3241
Electronic spatial extent r2 (Bohr^2): 1003.4269
Zero-point vibrational energy (Hartree): 0.159093
Internal energy at 0 K (Hartree): -422.99389
Internal energy at 298.15 K (Hartree): -422.985763
Enthalpy at 298.15 K (Hartree): -422.984819
Free energy at 298.15 K (Hartree): -423.026027
Heat capacity at 298.15 K (cal/mol K): 32.251
Atomization energy at 0 K (kcal/mol): -1841.4866563821
Atomization energy at 298.15 K (kcal/mol): -1853.2737854381
Atomization enthalpy at 298.15 K (kcal/mol): -1863.9426934561
Atomization free energy at 298.15 K (kcal/mol): -1712.1419912661