Molecule SMILES: CCC1(C)C(C)C1(C)O
Rotational constants A, B, C (GHz): 1.98946, 1.30495, 1.10935
Dipole moment mu (Debye): 1.3946
Isotropic polarizability alpha (Bohr^3): 89.41
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): 0.0712
HOMO-LUMO gap (Hartree): 0.3081
Electronic spatial extent r2 (Bohr^2): 1326.778
Zero-point vibrational energy (Hartree): 0.225212
Internal energy at 0 K (Hartree): -389.489452
Internal energy at 298.15 K (Hartree): -389.477846
Enthalpy at 298.15 K (Hartree): -389.476902
Free energy at 298.15 K (Hartree): -389.525211
Heat capacity at 298.15 K (cal/mol K): 43.326
Atomization energy at 0 K (kcal/mol): -2288.1042644611
Atomization energy at 298.15 K (kcal/mol): -2303.0402336791
Atomization enthalpy at 298.15 K (kcal/mol): -2317.267117727
Atomization free energy at 298.15 K (kcal/mol): -2121.1755752991