Molecule SMILES: CC1(C)C2C3COC2C13
Rotational constants A, B, C (GHz): 3.67044, 1.41484, 1.18778
Dipole moment mu (Debye): 1.5857
Isotropic polarizability alpha (Bohr^3): 81.88
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): 0.0891
HOMO-LUMO gap (Hartree): 0.3222
Electronic spatial extent r2 (Bohr^2): 1106.5389
Zero-point vibrational energy (Hartree): 0.183425
Internal energy at 0 K (Hartree): -387.048499
Internal energy at 298.15 K (Hartree): -387.040623
Enthalpy at 298.15 K (Hartree): -387.039678
Free energy at 298.15 K (Hartree): -387.080293
Heat capacity at 298.15 K (cal/mol K): 32.142
Atomization energy at 0 K (kcal/mol): -2012.0875282121
Atomization energy at 298.15 K (kcal/mol): -2025.8098950241
Atomization enthalpy at 298.15 K (kcal/mol): -2037.664167543
Atomization free energy at 298.15 K (kcal/mol): -1869.4126894091