Molecule SMILES: CN1CC2(O)C3OC2C13
Rotational constants A, B, C (GHz): 3.12194, 1.62955, 1.26754
Dipole moment mu (Debye): 1.3271
Isotropic polarizability alpha (Bohr^3): 71.13
HOMO energy (Hartree): -0.2144
LUMO energy (Hartree): 0.0621
HOMO-LUMO gap (Hartree): 0.2765
Electronic spatial extent r2 (Bohr^2): 1010.0327
Zero-point vibrational energy (Hartree): 0.147846
Internal energy at 0 K (Hartree): -439.003986
Internal energy at 298.15 K (Hartree): -438.996562
Enthalpy at 298.15 K (Hartree): -438.995618
Free energy at 298.15 K (Hartree): -439.035478
Heat capacity at 298.15 K (cal/mol K): 30.082
Atomization energy at 0 K (kcal/mol): -1699.217815902
Atomization energy at 298.15 K (kcal/mol): -1710.556903532
Atomization enthalpy at 298.15 K (kcal/mol): -1720.632815545
Atomization free energy at 298.15 K (kcal/mol): -1575.845781448