Molecule SMILES: c1c2c(on1)CCOC2
Rotational constants A, B, C (GHz): 3.59503, 1.52185, 1.10954
Dipole moment mu (Debye): 2.5002
Isotropic polarizability alpha (Bohr^3): 70.22
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): -0.0101
HOMO-LUMO gap (Hartree): 0.2379
Electronic spatial extent r2 (Bohr^2): 1035.3586
Zero-point vibrational energy (Hartree): 0.127429
Internal energy at 0 K (Hartree): -437.884834
Internal energy at 298.15 K (Hartree): -437.878131
Enthalpy at 298.15 K (Hartree): -437.877186
Free energy at 298.15 K (Hartree): -437.916041
Heat capacity at 298.15 K (cal/mol K): 26.136
Atomization energy at 0 K (kcal/mol): -1624.7914834481
Atomization energy at 298.15 K (kcal/mol): -1634.805899579
Atomization enthalpy at 298.15 K (kcal/mol): -1643.695192073
Atomization free energy at 298.15 K (kcal/mol): -1514.6115707011