Molecule SMILES: O=CCC1CCC2CN12
Rotational constants A, B, C (GHz): 3.85259, 0.9769, 0.86273
Dipole moment mu (Debye): 3.8609
Isotropic polarizability alpha (Bohr^3): 79.02
HOMO energy (Hartree): -0.2342
LUMO energy (Hartree): -0.0163
HOMO-LUMO gap (Hartree): 0.2179
Electronic spatial extent r2 (Bohr^2): 1361.3096
Zero-point vibrational energy (Hartree): 0.171605
Internal energy at 0 K (Hartree): -403.142767
Internal energy at 298.15 K (Hartree): -403.134311
Enthalpy at 298.15 K (Hartree): -403.133367
Free energy at 298.15 K (Hartree): -403.176938
Heat capacity at 298.15 K (cal/mol K): 31.656
Atomization energy at 0 K (kcal/mol): -1922.6373752801
Atomization energy at 298.15 K (kcal/mol): -1935.1066066191
Atomization enthalpy at 298.15 K (kcal/mol): -1946.368510642
Atomization free energy at 298.15 K (kcal/mol): -1787.831499337