Molecule SMILES: CN1CC2(O)C3CC3C12
Rotational constants A, B, C (GHz): 2.42286, 1.80114, 1.31211
Dipole moment mu (Debye): 0.8394
Isotropic polarizability alpha (Bohr^3): 78.37
HOMO energy (Hartree): -0.2002
LUMO energy (Hartree): 0.0725
HOMO-LUMO gap (Hartree): 0.2727
Electronic spatial extent r2 (Bohr^2): 1039.4825
Zero-point vibrational energy (Hartree): 0.170448
Internal energy at 0 K (Hartree): -403.071323
Internal energy at 298.15 K (Hartree): -403.063037
Enthalpy at 298.15 K (Hartree): -403.062093
Free energy at 298.15 K (Hartree): -403.103575
Heat capacity at 298.15 K (cal/mol K): 33.022
Atomization energy at 0 K (kcal/mol): -1877.805622284
Atomization energy at 298.15 K (kcal/mol): -1890.381530153
Atomization enthalpy at 298.15 K (kcal/mol): -1901.643434176
Atomization free energy at 298.15 K (kcal/mol): -1741.79555657