Molecule SMILES: C1N2CC11OCC3C2C13
Rotational constants A, B, C (GHz): 3.19227, 2.08861, 1.74
Dipole moment mu (Debye): 1.1713
Isotropic polarizability alpha (Bohr^3): 75.24
HOMO energy (Hartree): -0.2258
LUMO energy (Hartree): 0.0484
HOMO-LUMO gap (Hartree): 0.2742
Electronic spatial extent r2 (Bohr^2): 835.0846
Zero-point vibrational energy (Hartree): 0.149945
Internal energy at 0 K (Hartree): -401.774882
Internal energy at 298.15 K (Hartree): -401.768907
Enthalpy at 298.15 K (Hartree): -401.767963
Free energy at 298.15 K (Hartree): -401.804651
Heat capacity at 298.15 K (cal/mol K): 26.819
Atomization energy at 0 K (kcal/mol): -1692.128846729
Atomization energy at 298.15 K (kcal/mol): -1704.377822409
Atomization enthalpy at 298.15 K (kcal/mol): -1714.453734422
Atomization free energy at 298.15 K (kcal/mol): -1567.93163794