Molecule SMILES: C1CCOCCC=CC1
Rotational constants A, B, C (GHz): 1.87521, 1.79634, 1.07863
Dipole moment mu (Debye): 1.1481
Isotropic polarizability alpha (Bohr^3): 87.55
HOMO energy (Hartree): -0.2328
LUMO energy (Hartree): 0.0272
HOMO-LUMO gap (Hartree): 0.26
Electronic spatial extent r2 (Bohr^2): 1213.9391
Zero-point vibrational energy (Hartree): 0.208179
Internal energy at 0 K (Hartree): -388.288053
Internal energy at 298.15 K (Hartree): -388.279375
Enthalpy at 298.15 K (Hartree): -388.278431
Free energy at 298.15 K (Hartree): -388.321106
Heat capacity at 298.15 K (cal/mol K): 34.28
Atomization energy at 0 K (kcal/mol): -2162.0671992841
Atomization energy at 298.15 K (kcal/mol): -2177.0634093661
Atomization enthalpy at 298.15 K (kcal/mol): -2190.104301404
Atomization free energy at 298.15 K (kcal/mol): -2006.8114325401