Molecule SMILES: CCCC1(C)COCO1
Rotational constants A, B, C (GHz): 2.67487, 1.03135, 0.94106
Dipole moment mu (Debye): 1.1588
Isotropic polarizability alpha (Bohr^3): 81.63
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): 0.0831
HOMO-LUMO gap (Hartree): 0.3331
Electronic spatial extent r2 (Bohr^2): 1421.3724
Zero-point vibrational energy (Hartree): 0.204733
Internal energy at 0 K (Hartree): -425.439152
Internal energy at 298.15 K (Hartree): -425.429065
Enthalpy at 298.15 K (Hartree): -425.428121
Free energy at 298.15 K (Hartree): -425.474831
Heat capacity at 298.15 K (cal/mol K): 36.817
Atomization energy at 0 K (kcal/mol): -2120.2073289121
Atomization energy at 298.15 K (kcal/mol): -2134.3187513041
Atomization enthalpy at 298.15 K (kcal/mol): -2147.359643342
Atomization free energy at 298.15 K (kcal/mol): -1966.3433771301