Molecule SMILES: CCC1OC2(C)CC12C
Rotational constants A, B, C (GHz): 2.58115, 1.21901, 0.9923
Dipole moment mu (Debye): 1.5981
Isotropic polarizability alpha (Bohr^3): 86.72
HOMO energy (Hartree): -0.2228
LUMO energy (Hartree): 0.0854
HOMO-LUMO gap (Hartree): 0.3082
Electronic spatial extent r2 (Bohr^2): 1348.6321
Zero-point vibrational energy (Hartree): 0.203471
Internal energy at 0 K (Hartree): -388.27187
Internal energy at 298.15 K (Hartree): -388.261754
Enthalpy at 298.15 K (Hartree): -388.260809
Free energy at 298.15 K (Hartree): -388.306453
Heat capacity at 298.15 K (cal/mol K): 38.066
Atomization energy at 0 K (kcal/mol): -2151.912221137
Atomization energy at 298.15 K (kcal/mol): -2166.006073277
Atomization enthalpy at 298.15 K (kcal/mol): -2179.046337806
Atomization free energy at 298.15 K (kcal/mol): -1997.616543163