Molecule SMILES: CC12C(O)C1N1CC21C
Rotational constants A, B, C (GHz): 2.31295, 1.73955, 1.28282
Dipole moment mu (Debye): 1.2854
Isotropic polarizability alpha (Bohr^3): 79.07
HOMO energy (Hartree): -0.2135
LUMO energy (Hartree): 0.0648
HOMO-LUMO gap (Hartree): 0.2783
Electronic spatial extent r2 (Bohr^2): 1074.5941
Zero-point vibrational energy (Hartree): 0.16916
Internal energy at 0 K (Hartree): -403.05913
Internal energy at 298.15 K (Hartree): -403.050141
Enthalpy at 298.15 K (Hartree): -403.049197
Free energy at 298.15 K (Hartree): -403.092051
Heat capacity at 298.15 K (cal/mol K): 35.063
Atomization energy at 0 K (kcal/mol): -1870.154405047
Atomization energy at 298.15 K (kcal/mol): -1882.289174089
Atomization enthalpy at 298.15 K (kcal/mol): -1893.551078112
Atomization free energy at 298.15 K (kcal/mol): -1734.564142854