Molecule SMILES: C1C2C3CCOC1C23
Rotational constants A, B, C (GHz): 3.27637, 2.59438, 1.96436
Dipole moment mu (Debye): 1.3259
Isotropic polarizability alpha (Bohr^3): 69.69
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): 0.085
HOMO-LUMO gap (Hartree): 0.3231
Electronic spatial extent r2 (Bohr^2): 756.0795
Zero-point vibrational energy (Hartree): 0.157691
Internal energy at 0 K (Hartree): -347.775639
Internal energy at 298.15 K (Hartree): -347.769655
Enthalpy at 298.15 K (Hartree): -347.768711
Free energy at 298.15 K (Hartree): -347.805375
Heat capacity at 298.15 K (cal/mol K): 25.12
Atomization energy at 0 K (kcal/mol): -1745.0560933341
Atomization energy at 298.15 K (kcal/mol): -1757.2994214331
Atomization enthalpy at 298.15 K (kcal/mol): -1767.375960955
Atomization free energy at 298.15 K (kcal/mol): -1623.5879211861