Molecule SMILES: CN1C2C3CCC2(O)C13
Rotational constants A, B, C (GHz): 2.98307, 1.72177, 1.27559
Dipole moment mu (Debye): 2.214
Isotropic polarizability alpha (Bohr^3): 79.33
HOMO energy (Hartree): -0.1961
LUMO energy (Hartree): 0.0703
HOMO-LUMO gap (Hartree): 0.2665
Electronic spatial extent r2 (Bohr^2): 1033.3783
Zero-point vibrational energy (Hartree): 0.171527
Internal energy at 0 K (Hartree): -403.081353
Internal energy at 298.15 K (Hartree): -403.073423
Enthalpy at 298.15 K (Hartree): -403.072479
Free energy at 298.15 K (Hartree): -403.113151
Heat capacity at 298.15 K (cal/mol K): 32.106
Atomization energy at 0 K (kcal/mol): -1884.099537554
Atomization energy at 298.15 K (kcal/mol): -1896.8988386271
Atomization enthalpy at 298.15 K (kcal/mol): -1908.16074265
Atomization free energy at 298.15 K (kcal/mol): -1747.8045827541