Molecule SMILES: CC1(O)CCCC1O
Rotational constants A, B, C (GHz): 2.56102, 2.12752, 1.67552
Dipole moment mu (Debye): 0.6014
Isotropic polarizability alpha (Bohr^3): 69.91
HOMO energy (Hartree): -0.2604
LUMO energy (Hartree): 0.0704
HOMO-LUMO gap (Hartree): 0.3308
Electronic spatial extent r2 (Bohr^2): 898.9104
Zero-point vibrational energy (Hartree): 0.176449
Internal energy at 0 K (Hartree): -386.157443
Internal energy at 298.15 K (Hartree): -386.148607
Enthalpy at 298.15 K (Hartree): -386.147663
Free energy at 298.15 K (Hartree): -386.19046
Heat capacity at 298.15 K (cal/mol K): 33.603
Atomization energy at 0 K (kcal/mol): -1847.6230668931
Atomization energy at 298.15 K (kcal/mol): -1859.853217303
Atomization enthalpy at 298.15 K (kcal/mol): -1871.115748835
Atomization free energy at 298.15 K (kcal/mol): -1714.58676633