Molecule SMILES: CC1(O)CCCC11CO1
Rotational constants A, B, C (GHz): 2.0875, 1.82366, 1.34137
Dipole moment mu (Debye): 2.8954
Isotropic polarizability alpha (Bohr^3): 77.26
HOMO energy (Hartree): -0.2548
LUMO energy (Hartree): 0.063
HOMO-LUMO gap (Hartree): 0.3177
Electronic spatial extent r2 (Bohr^2): 1070.235
Zero-point vibrational energy (Hartree): 0.181873
Internal energy at 0 K (Hartree): -424.221134
Internal energy at 298.15 K (Hartree): -424.212128
Enthalpy at 298.15 K (Hartree): -424.211184
Free energy at 298.15 K (Hartree): -424.254516
Heat capacity at 298.15 K (cal/mol K): 35.152
Atomization energy at 0 K (kcal/mol): -1983.7416916641
Atomization energy at 298.15 K (kcal/mol): -1996.754345797
Atomization enthalpy at 298.15 K (kcal/mol): -2008.609245825
Atomization free energy at 298.15 K (kcal/mol): -1841.8073134811