Molecule SMILES: CC12CC1C1(CN1)C2O
Rotational constants A, B, C (GHz): 2.7901, 1.42203, 1.23137
Dipole moment mu (Debye): 2.7959
Isotropic polarizability alpha (Bohr^3): 79.59
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): 0.0776
HOMO-LUMO gap (Hartree): 0.3194
Electronic spatial extent r2 (Bohr^2): 1114.6834
Zero-point vibrational energy (Hartree): 0.170895
Internal energy at 0 K (Hartree): -403.095282
Internal energy at 298.15 K (Hartree): -403.086699
Enthalpy at 298.15 K (Hartree): -403.085755
Free energy at 298.15 K (Hartree): -403.128031
Heat capacity at 298.15 K (cal/mol K): 33.773
Atomization energy at 0 K (kcal/mol): -1892.8401104151
Atomization energy at 298.15 K (kcal/mol): -1905.2296481111
Atomization enthalpy at 298.15 K (kcal/mol): -1916.491552134
Atomization free energy at 298.15 K (kcal/mol): -1757.1419166741