Molecule SMILES: CCOC1CN2CCC12
Rotational constants A, B, C (GHz): 3.67134, 0.96312, 0.88835
Dipole moment mu (Debye): 1.5216
Isotropic polarizability alpha (Bohr^3): 82.52
HOMO energy (Hartree): -0.2091
LUMO energy (Hartree): 0.0694
HOMO-LUMO gap (Hartree): 0.2785
Electronic spatial extent r2 (Bohr^2): 1429.8445
Zero-point vibrational energy (Hartree): 0.194391
Internal energy at 0 K (Hartree): -404.294662
Internal energy at 298.15 K (Hartree): -404.28558
Enthalpy at 298.15 K (Hartree): -404.284636
Free energy at 298.15 K (Hartree): -404.329659
Heat capacity at 298.15 K (cal/mol K): 33.615
Atomization energy at 0 K (kcal/mol): -2017.6102349211
Atomization energy at 298.15 K (kcal/mol): -2031.463751114
Atomization enthalpy at 298.15 K (kcal/mol): -2043.911647147
Atomization free energy at 298.15 K (kcal/mol): -1869.95171964