Molecule SMILES: CCC1(C)CCCC1O
Rotational constants A, B, C (GHz): 2.33073, 1.30427, 1.13674
Dipole moment mu (Debye): 1.3487
Isotropic polarizability alpha (Bohr^3): 87.58
HOMO energy (Hartree): -0.2598
LUMO energy (Hartree): 0.0694
HOMO-LUMO gap (Hartree): 0.3291
Electronic spatial extent r2 (Bohr^2): 1274.7438
Zero-point vibrational energy (Hartree): 0.228971
Internal energy at 0 K (Hartree): -389.512491
Internal energy at 298.15 K (Hartree): -389.502196
Enthalpy at 298.15 K (Hartree): -389.501252
Free energy at 298.15 K (Hartree): -389.547376
Heat capacity at 298.15 K (cal/mol K): 39.447
Atomization energy at 0 K (kcal/mol): -2302.5614443121
Atomization energy at 298.15 K (kcal/mol): -2318.3200778291
Atomization enthalpy at 298.15 K (kcal/mol): -2332.546961877
Atomization free energy at 298.15 K (kcal/mol): -2135.0843122841