Molecule SMILES: CCOC1(C)CC2CC12
Rotational constants A, B, C (GHz): 2.77668, 1.15734, 0.99757
Dipole moment mu (Debye): 1.0065
Isotropic polarizability alpha (Bohr^3): 86.06
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): 0.0894
HOMO-LUMO gap (Hartree): 0.3282
Electronic spatial extent r2 (Bohr^2): 1339.3026
Zero-point vibrational energy (Hartree): 0.204382
Internal energy at 0 K (Hartree): -388.262666
Internal energy at 298.15 K (Hartree): -388.253093
Enthalpy at 298.15 K (Hartree): -388.252149
Free energy at 298.15 K (Hartree): -388.297018
Heat capacity at 298.15 K (cal/mol K): 36.765
Atomization energy at 0 K (kcal/mol): -2146.1366283011
Atomization energy at 298.15 K (kcal/mol): -2160.571217828
Atomization enthalpy at 298.15 K (kcal/mol): -2173.612109866
Atomization free energy at 298.15 K (kcal/mol): -1991.695995748