Molecule SMILES: O=CC1C2CCC(=O)N12
Rotational constants A, B, C (GHz): 2.26513, 1.88075, 1.61239
Dipole moment mu (Debye): 4.519
Isotropic polarizability alpha (Bohr^3): 69.61
HOMO energy (Hartree): -0.2509
LUMO energy (Hartree): -0.0546
HOMO-LUMO gap (Hartree): 0.1963
Electronic spatial extent r2 (Bohr^2): 918.1797
Zero-point vibrational energy (Hartree): 0.124472
Internal energy at 0 K (Hartree): -437.900672
Internal energy at 298.15 K (Hartree): -437.893101
Enthalpy at 298.15 K (Hartree): -437.892157
Free energy at 298.15 K (Hartree): -437.932831
Heat capacity at 298.15 K (cal/mol K): 28.386
Atomization energy at 0 K (kcal/mol): -1634.7299709901
Atomization energy at 298.15 K (kcal/mol): -1644.199709309
Atomization enthalpy at 298.15 K (kcal/mol): -1653.089629312
Atomization free energy at 298.15 K (kcal/mol): -1525.1474468111