Molecule SMILES: C1CN2CC3OC3C12
Rotational constants A, B, C (GHz): 3.73791, 2.39571, 1.95573
Dipole moment mu (Debye): 0.9464
Isotropic polarizability alpha (Bohr^3): 66.7
HOMO energy (Hartree): -0.2092
LUMO energy (Hartree): 0.0882
HOMO-LUMO gap (Hartree): 0.2974
Electronic spatial extent r2 (Bohr^2): 743.1392
Zero-point vibrational energy (Hartree): 0.145003
Internal energy at 0 K (Hartree): -363.826075
Internal energy at 298.15 K (Hartree): -363.820032
Enthalpy at 298.15 K (Hartree): -363.819087
Free energy at 298.15 K (Hartree): -363.856019
Heat capacity at 298.15 K (cal/mol K): 24.462
Atomization energy at 0 K (kcal/mol): -1628.100965914
Atomization energy at 298.15 K (kcal/mol): -1639.4180907291
Atomization enthalpy at 298.15 K (kcal/mol): -1648.901006737
Atomization free energy at 298.15 K (kcal/mol): -1513.140689605