Molecule SMILES: C1N2CC11COCC21
Rotational constants A, B, C (GHz): 4.25048, 2.14391, 1.87491
Dipole moment mu (Debye): 1.3466
Isotropic polarizability alpha (Bohr^3): 67.95
HOMO energy (Hartree): -0.228
LUMO energy (Hartree): 0.0658
HOMO-LUMO gap (Hartree): 0.2938
Electronic spatial extent r2 (Bohr^2): 758.0481
Zero-point vibrational energy (Hartree): 0.145097
Internal energy at 0 K (Hartree): -363.748452
Internal energy at 298.15 K (Hartree): -363.742449
Enthalpy at 298.15 K (Hartree): -363.741504
Free energy at 298.15 K (Hartree): -363.778443
Heat capacity at 298.15 K (cal/mol K): 24.476
Atomization energy at 0 K (kcal/mol): -1579.391834807
Atomization energy at 298.15 K (kcal/mol): -1590.7340599821
Atomization enthalpy at 298.15 K (kcal/mol): -1600.21697599
Atomization free energy at 298.15 K (kcal/mol): -1464.461051421