Molecule SMILES: C1CC11C2C3COC2C13
Rotational constants A, B, C (GHz): 4.77037, 1.30395, 1.19428
Dipole moment mu (Debye): 1.4415
Isotropic polarizability alpha (Bohr^3): 79.56
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): 0.1053
HOMO-LUMO gap (Hartree): 0.3404
Electronic spatial extent r2 (Bohr^2): 1073.4234
Zero-point vibrational energy (Hartree): 0.16111
Internal energy at 0 K (Hartree): -385.822674
Internal energy at 298.15 K (Hartree): -385.815905
Enthalpy at 298.15 K (Hartree): -385.81496
Free energy at 298.15 K (Hartree): -385.853543
Heat capacity at 298.15 K (cal/mol K): 28.404
Atomization energy at 0 K (kcal/mol): -1870.7229282011
Atomization energy at 298.15 K (kcal/mol): -1883.3628419881
Atomization enthalpy at 298.15 K (kcal/mol): -1894.031122497
Atomization free energy at 298.15 K (kcal/mol): -1740.8386053451