Molecule SMILES: C1C2OC3CC12CCC3
Rotational constants A, B, C (GHz): 2.50106, 2.02318, 1.55265
Dipole moment mu (Debye): 1.6108
Isotropic polarizability alpha (Bohr^3): 80.51
HOMO energy (Hartree): -0.2281
LUMO energy (Hartree): 0.0782
HOMO-LUMO gap (Hartree): 0.3063
Electronic spatial extent r2 (Bohr^2): 956.4219
Zero-point vibrational energy (Hartree): 0.186616
Internal energy at 0 K (Hartree): -387.074021
Internal energy at 298.15 K (Hartree): -387.067158
Enthalpy at 298.15 K (Hartree): -387.066214
Free energy at 298.15 K (Hartree): -387.104705
Heat capacity at 298.15 K (cal/mol K): 29.707
Atomization energy at 0 K (kcal/mol): -2028.1028129101
Atomization energy at 298.15 K (kcal/mol): -2042.460846339
Atomization enthalpy at 298.15 K (kcal/mol): -2054.315746367
Atomization free energy at 298.15 K (kcal/mol): -1884.731439117