Molecule SMILES: CCC1OC1C(C)(C)C
Rotational constants A, B, C (GHz): 2.90006, 0.94217, 0.88799
Dipole moment mu (Debye): 1.6288
Isotropic polarizability alpha (Bohr^3): 89.55
HOMO energy (Hartree): -0.2535
LUMO energy (Hartree): 0.0791
HOMO-LUMO gap (Hartree): 0.3326
Electronic spatial extent r2 (Bohr^2): 1525.2244
Zero-point vibrational energy (Hartree): 0.226002
Internal energy at 0 K (Hartree): -389.484983
Internal energy at 298.15 K (Hartree): -389.47388
Enthalpy at 298.15 K (Hartree): -389.472936
Free energy at 298.15 K (Hartree): -389.521183
Heat capacity at 298.15 K (cal/mol K): 41.433
Atomization energy at 0 K (kcal/mol): -2285.2999267401
Atomization energy at 298.15 K (kcal/mol): -2300.551532985
Atomization enthalpy at 298.15 K (kcal/mol): -2314.778417033
Atomization free energy at 298.15 K (kcal/mol): -2118.647969047