Molecule SMILES: CCC1(C)CC(C)O1
Rotational constants A, B, C (GHz): 3.20699, 1.47581, 1.26384
Dipole moment mu (Debye): 1.447
Isotropic polarizability alpha (Bohr^3): 78.21
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): 0.0812
HOMO-LUMO gap (Hartree): 0.3193
Electronic spatial extent r2 (Bohr^2): 1109.5353
Zero-point vibrational energy (Hartree): 0.198527
Internal energy at 0 K (Hartree): -350.210711
Internal energy at 298.15 K (Hartree): -350.201326
Enthalpy at 298.15 K (Hartree): -350.200381
Free energy at 298.15 K (Hartree): -350.244573
Heat capacity at 298.15 K (cal/mol K): 35.16
Atomization energy at 0 K (kcal/mol): -2017.3824491541
Atomization energy at 298.15 K (kcal/mol): -2031.0458301201
Atomization enthalpy at 298.15 K (kcal/mol): -2043.493726153
Atomization free energy at 298.15 K (kcal/mol): -1871.7614555961