Molecule SMILES: CC1NC11CC2(O)CC12
Rotational constants A, B, C (GHz): 3.77557, 1.05164, 1.03689
Dipole moment mu (Debye): 2.102
Isotropic polarizability alpha (Bohr^3): 80.2
HOMO energy (Hartree): -0.2293
LUMO energy (Hartree): 0.0794
HOMO-LUMO gap (Hartree): 0.3086
Electronic spatial extent r2 (Bohr^2): 1259.2818
Zero-point vibrational energy (Hartree): 0.169921
Internal energy at 0 K (Hartree): -403.090019
Internal energy at 298.15 K (Hartree): -403.081215
Enthalpy at 298.15 K (Hartree): -403.08027
Free energy at 298.15 K (Hartree): -403.123089
Heat capacity at 298.15 K (cal/mol K): 34.447
Atomization energy at 0 K (kcal/mol): -1889.537530548
Atomization energy at 298.15 K (kcal/mol): -1901.788388755
Atomization enthalpy at 298.15 K (kcal/mol): -1913.049665269
Atomization free energy at 298.15 K (kcal/mol): -1754.040767196