Molecule SMILES: CCC1(OC1C)C(C)C
Rotational constants A, B, C (GHz): 1.93188, 1.32387, 1.03148
Dipole moment mu (Debye): 1.6959
Isotropic polarizability alpha (Bohr^3): 88.54
HOMO energy (Hartree): -0.2521
LUMO energy (Hartree): 0.0791
HOMO-LUMO gap (Hartree): 0.3312
Electronic spatial extent r2 (Bohr^2): 1374.8897
Zero-point vibrational energy (Hartree): 0.226156
Internal energy at 0 K (Hartree): -389.490819
Internal energy at 298.15 K (Hartree): -389.479698
Enthalpy at 298.15 K (Hartree): -389.478754
Free energy at 298.15 K (Hartree): -389.526544
Heat capacity at 298.15 K (cal/mol K): 41.54
Atomization energy at 0 K (kcal/mol): -2288.962069264
Atomization energy at 298.15 K (kcal/mol): -2304.202380347
Atomization enthalpy at 298.15 K (kcal/mol): -2318.429264395
Atomization free energy at 298.15 K (kcal/mol): -2122.012044796