Molecule SMILES: CN1CC2(O)CC12
Rotational constants A, B, C (GHz): 5.95499, 2.14442, 1.86806
Dipole moment mu (Debye): 1.9799
Isotropic polarizability alpha (Bohr^3): 61.03
HOMO energy (Hartree): -0.2034
LUMO energy (Hartree): 0.0781
HOMO-LUMO gap (Hartree): 0.2816
Electronic spatial extent r2 (Bohr^2): 720.1263
Zero-point vibrational energy (Hartree): 0.136093
Internal energy at 0 K (Hartree): -325.717725
Internal energy at 298.15 K (Hartree): -325.710794
Enthalpy at 298.15 K (Hartree): -325.70985
Free energy at 298.15 K (Hartree): -325.748014
Heat capacity at 298.15 K (cal/mol K): 26.53
Atomization energy at 0 K (kcal/mol): -1463.958416712
Atomization energy at 298.15 K (kcal/mol): -1473.829133282
Atomization enthalpy at 298.15 K (kcal/mol): -1482.720308303
Atomization free energy at 298.15 K (kcal/mol): -1358.341749413