Molecule SMILES: CCC1(C)CCCO1
Rotational constants A, B, C (GHz): 3.0823, 1.58321, 1.48894
Dipole moment mu (Debye): 1.4087
Isotropic polarizability alpha (Bohr^3): 77.59
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): 0.0788
HOMO-LUMO gap (Hartree): 0.3171
Electronic spatial extent r2 (Bohr^2): 1024.3627
Zero-point vibrational energy (Hartree): 0.200327
Internal energy at 0 K (Hartree): -350.22734
Internal energy at 298.15 K (Hartree): -350.218472
Enthalpy at 298.15 K (Hartree): -350.217528
Free energy at 298.15 K (Hartree): -350.260811
Heat capacity at 298.15 K (cal/mol K): 33.572
Atomization energy at 0 K (kcal/mol): -2027.8172963151
Atomization energy at 298.15 K (kcal/mol): -2041.8050994341
Atomization enthalpy at 298.15 K (kcal/mol): -2054.253622976
Atomization free energy at 298.15 K (kcal/mol): -1881.950946738