Molecule SMILES: CCC1(C)CC(C)CO1
Rotational constants A, B, C (GHz): 3.06509, 1.01178, 0.97506
Dipole moment mu (Debye): 1.4221
Isotropic polarizability alpha (Bohr^3): 88.73
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): 0.0794
HOMO-LUMO gap (Hartree): 0.3176
Electronic spatial extent r2 (Bohr^2): 1428.5076
Zero-point vibrational energy (Hartree): 0.228012
Internal energy at 0 K (Hartree): -389.518346
Internal energy at 298.15 K (Hartree): -389.507993
Enthalpy at 298.15 K (Hartree): -389.507049
Free energy at 298.15 K (Hartree): -389.553648
Heat capacity at 298.15 K (cal/mol K): 39.293
Atomization energy at 0 K (kcal/mol): -2306.2355095071
Atomization energy at 298.15 K (kcal/mol): -2321.9577475021
Atomization enthalpy at 298.15 K (kcal/mol): -2336.18463155
Atomization free energy at 298.15 K (kcal/mol): -2139.0200487321