Molecule SMILES: CN1CC2OCCC12
Rotational constants A, B, C (GHz): 3.91921, 1.85904, 1.50586
Dipole moment mu (Debye): 1.5568
Isotropic polarizability alpha (Bohr^3): 71.61
HOMO energy (Hartree): -0.2122
LUMO energy (Hartree): 0.0882
HOMO-LUMO gap (Hartree): 0.3004
Electronic spatial extent r2 (Bohr^2): 900.0243
Zero-point vibrational energy (Hartree): 0.16718
Internal energy at 0 K (Hartree): -365.04383
Internal energy at 298.15 K (Hartree): -365.036576
Enthalpy at 298.15 K (Hartree): -365.035632
Free energy at 298.15 K (Hartree): -365.075192
Heat capacity at 298.15 K (cal/mol K): 27.976
Atomization energy at 0 K (kcal/mol): -1764.401568295
Atomization energy at 298.15 K (kcal/mol): -1776.7358851991
Atomization enthalpy at 298.15 K (kcal/mol): -1787.405420726
Atomization free energy at 298.15 K (kcal/mol): -1636.960137976