Molecule SMILES: C1C2OC3(C12)C1CCC31
Rotational constants A, B, C (GHz): 4.30739, 1.28713, 1.25519
Dipole moment mu (Debye): 1.5345
Isotropic polarizability alpha (Bohr^3): 79.42
HOMO energy (Hartree): -0.225
LUMO energy (Hartree): 0.077
HOMO-LUMO gap (Hartree): 0.302
Electronic spatial extent r2 (Bohr^2): 1075.8936
Zero-point vibrational energy (Hartree): 0.160012
Internal energy at 0 K (Hartree): -385.809507
Internal energy at 298.15 K (Hartree): -385.802269
Enthalpy at 298.15 K (Hartree): -385.801325
Free energy at 298.15 K (Hartree): -385.841033
Heat capacity at 298.15 K (cal/mol K): 29.452
Atomization energy at 0 K (kcal/mol): -1862.460517198
Atomization energy at 298.15 K (kcal/mol): -1874.8061292641
Atomization enthalpy at 298.15 K (kcal/mol): -1885.475037282
Atomization free energy at 298.15 K (kcal/mol): -1732.988467755