Molecule SMILES: CC1N2CC1(O)C2CO
Rotational constants A, B, C (GHz): 2.43256, 1.27133, 1.08874
Dipole moment mu (Debye): 3.3394
Isotropic polarizability alpha (Bohr^3): 75.74
HOMO energy (Hartree): -0.2496
LUMO energy (Hartree): 0.0613
HOMO-LUMO gap (Hartree): 0.311
Electronic spatial extent r2 (Bohr^2): 1217.7866
Zero-point vibrational energy (Hartree): 0.170316
Internal energy at 0 K (Hartree): -440.198465
Internal energy at 298.15 K (Hartree): -440.189237
Enthalpy at 298.15 K (Hartree): -440.188293
Free energy at 298.15 K (Hartree): -440.232414
Heat capacity at 298.15 K (cal/mol K): 34.969
Atomization energy at 0 K (kcal/mol): -1820.912518799
Atomization energy at 298.15 K (kcal/mol): -1832.896685681
Atomization enthalpy at 298.15 K (kcal/mol): -1844.158589704
Atomization free energy at 298.15 K (kcal/mol): -1685.711312186