Molecule SMILES: CCCC1OCC1(C)O
Rotational constants A, B, C (GHz): 2.99502, 0.86861, 0.80241
Dipole moment mu (Debye): 2.2399
Isotropic polarizability alpha (Bohr^3): 82.7
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): 0.066
HOMO-LUMO gap (Hartree): 0.308
Electronic spatial extent r2 (Bohr^2): 1586.8065
Zero-point vibrational energy (Hartree): 0.20328
Internal energy at 0 K (Hartree): -425.417487
Internal energy at 298.15 K (Hartree): -425.406916
Enthalpy at 298.15 K (Hartree): -425.405971
Free energy at 298.15 K (Hartree): -425.453359
Heat capacity at 298.15 K (cal/mol K): 38.778
Atomization energy at 0 K (kcal/mol): -2106.6123464271
Atomization energy at 298.15 K (kcal/mol): -2120.4200544631
Atomization enthalpy at 298.15 K (kcal/mol): -2133.4603189921
Atomization free energy at 298.15 K (kcal/mol): -1952.869503882