Molecule SMILES: CN1CC2OC3C2C13C
Rotational constants A, B, C (GHz): 2.62224, 1.93086, 1.34362
Dipole moment mu (Debye): 2.2415
Isotropic polarizability alpha (Bohr^3): 78.16
HOMO energy (Hartree): -0.1947
LUMO energy (Hartree): 0.0844
HOMO-LUMO gap (Hartree): 0.2792
Electronic spatial extent r2 (Bohr^2): 1006.257
Zero-point vibrational energy (Hartree): 0.171397
Internal energy at 0 K (Hartree): -403.093004
Internal energy at 298.15 K (Hartree): -403.085213
Enthalpy at 298.15 K (Hartree): -403.084269
Free energy at 298.15 K (Hartree): -403.124742
Heat capacity at 298.15 K (cal/mol K): 31.562
Atomization energy at 0 K (kcal/mol): -1891.410644913
Atomization energy at 298.15 K (kcal/mol): -1904.297169737
Atomization enthalpy at 298.15 K (kcal/mol): -1915.55907376
Atomization free energy at 298.15 K (kcal/mol): -1755.078039573