Molecule SMILES: CC12CC1N1CC2(O)C1
Rotational constants A, B, C (GHz): 2.23474, 2.09315, 1.51207
Dipole moment mu (Debye): 1.0091
Isotropic polarizability alpha (Bohr^3): 77.53
HOMO energy (Hartree): -0.217
LUMO energy (Hartree): 0.0622
HOMO-LUMO gap (Hartree): 0.2791
Electronic spatial extent r2 (Bohr^2): 967.7148
Zero-point vibrational energy (Hartree): 0.171958
Internal energy at 0 K (Hartree): -403.080275
Internal energy at 298.15 K (Hartree): -403.072519
Enthalpy at 298.15 K (Hartree): -403.071575
Free energy at 298.15 K (Hartree): -403.111739
Heat capacity at 298.15 K (cal/mol K): 32.303
Atomization energy at 0 K (kcal/mol): -1883.423082852
Atomization energy at 298.15 K (kcal/mol): -1896.3315704911
Atomization enthalpy at 298.15 K (kcal/mol): -1907.593474514
Atomization free energy at 298.15 K (kcal/mol): -1746.918540046