Molecule SMILES: CCC1(C)CCOC1
Rotational constants A, B, C (GHz): 3.49734, 1.42359, 1.38209
Dipole moment mu (Debye): 1.5098
Isotropic polarizability alpha (Bohr^3): 76.97
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): 0.0756
HOMO-LUMO gap (Hartree): 0.3203
Electronic spatial extent r2 (Bohr^2): 1057.0689
Zero-point vibrational energy (Hartree): 0.200813
Internal energy at 0 K (Hartree): -350.218581
Internal energy at 298.15 K (Hartree): -350.209736
Enthalpy at 298.15 K (Hartree): -350.208792
Free energy at 298.15 K (Hartree): -350.252204
Heat capacity at 298.15 K (cal/mol K): 33.236
Atomization energy at 0 K (kcal/mol): -2022.320944984
Atomization energy at 298.15 K (kcal/mol): -2036.3231808101
Atomization enthalpy at 298.15 K (kcal/mol): -2048.771704352
Atomization free energy at 298.15 K (kcal/mol): -1876.5499767751