Molecule SMILES: OCC12CN1C1CC2C1
Rotational constants A, B, C (GHz): 2.95446, 1.63056, 1.40772
Dipole moment mu (Debye): 2.4383
Isotropic polarizability alpha (Bohr^3): 77.45
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): 0.0831
HOMO-LUMO gap (Hartree): 0.3242
Electronic spatial extent r2 (Bohr^2): 999.8407
Zero-point vibrational energy (Hartree): 0.173869
Internal energy at 0 K (Hartree): -403.085591
Internal energy at 298.15 K (Hartree): -403.078323
Enthalpy at 298.15 K (Hartree): -403.077379
Free energy at 298.15 K (Hartree): -403.117356
Heat capacity at 298.15 K (cal/mol K): 30.136
Atomization energy at 0 K (kcal/mol): -1886.758920696
Atomization energy at 298.15 K (kcal/mol): -1899.9736327271
Atomization enthalpy at 298.15 K (kcal/mol): -1911.23553675
Atomization free energy at 298.15 K (kcal/mol): -1750.443258099