Molecule SMILES: CC1OCCCC1(C)C
Rotational constants A, B, C (GHz): 2.03932, 1.63864, 1.18362
Dipole moment mu (Debye): 1.1078
Isotropic polarizability alpha (Bohr^3): 88.24
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): 0.0782
HOMO-LUMO gap (Hartree): 0.3187
Electronic spatial extent r2 (Bohr^2): 1211.8083
Zero-point vibrational energy (Hartree): 0.229143
Internal energy at 0 K (Hartree): -389.517389
Internal energy at 298.15 K (Hartree): -389.507666
Enthalpy at 298.15 K (Hartree): -389.506722
Free energy at 298.15 K (Hartree): -389.550849
Heat capacity at 298.15 K (cal/mol K): 38.677
Atomization energy at 0 K (kcal/mol): -2305.634983394
Atomization energy at 298.15 K (kcal/mol): -2321.752552059
Atomization enthalpy at 298.15 K (kcal/mol): -2335.979436107
Atomization free energy at 298.15 K (kcal/mol): -2137.263651041