Molecule SMILES: CCC1(O)CCCC1C
Rotational constants A, B, C (GHz): 1.95679, 1.43856, 1.1575
Dipole moment mu (Debye): 1.3074
Isotropic polarizability alpha (Bohr^3): 87.52
HOMO energy (Hartree): -0.2559
LUMO energy (Hartree): 0.07
HOMO-LUMO gap (Hartree): 0.3259
Electronic spatial extent r2 (Bohr^2): 1274.1245
Zero-point vibrational energy (Hartree): 0.228767
Internal energy at 0 K (Hartree): -389.516232
Internal energy at 298.15 K (Hartree): -389.505881
Enthalpy at 298.15 K (Hartree): -389.504936
Free energy at 298.15 K (Hartree): -389.551125
Heat capacity at 298.15 K (cal/mol K): 39.656
Atomization energy at 0 K (kcal/mol): -2304.9089554811
Atomization energy at 298.15 K (kcal/mol): -2320.632448494
Atomization enthalpy at 298.15 K (kcal/mol): -2334.858705033
Atomization free energy at 298.15 K (kcal/mol): -2137.436843525