Molecule SMILES: C1CC2CCOC(C2)O1
Rotational constants A, B, C (GHz): 2.20838, 1.97085, 1.58856
Dipole moment mu (Debye): 2.423
Isotropic polarizability alpha (Bohr^3): 76.21
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): 0.0682
HOMO-LUMO gap (Hartree): 0.3145
Electronic spatial extent r2 (Bohr^2): 974.1907
Zero-point vibrational energy (Hartree): 0.187385
Internal energy at 0 K (Hartree): -424.24325
Internal energy at 298.15 K (Hartree): -424.236061
Enthalpy at 298.15 K (Hartree): -424.235117
Free energy at 298.15 K (Hartree): -424.274592
Heat capacity at 298.15 K (cal/mol K): 29.711
Atomization energy at 0 K (kcal/mol): -1997.6196807081
Atomization energy at 298.15 K (kcal/mol): -2011.7725186941
Atomization enthalpy at 298.15 K (kcal/mol): -2023.627418722
Atomization free energy at 298.15 K (kcal/mol): -1854.405184165