Molecule SMILES: O=CCC1C2CCCN12
Rotational constants A, B, C (GHz): 2.93284, 1.19234, 1.08209
Dipole moment mu (Debye): 2.6821
Isotropic polarizability alpha (Bohr^3): 78.35
HOMO energy (Hartree): -0.2275
LUMO energy (Hartree): -0.0239
HOMO-LUMO gap (Hartree): 0.2035
Electronic spatial extent r2 (Bohr^2): 1202.2347
Zero-point vibrational energy (Hartree): 0.171703
Internal energy at 0 K (Hartree): -403.136903
Internal energy at 298.15 K (Hartree): -403.128343
Enthalpy at 298.15 K (Hartree): -403.127398
Free energy at 298.15 K (Hartree): -403.171346
Heat capacity at 298.15 K (cal/mol K): 31.557
Atomization energy at 0 K (kcal/mol): -1918.9576625041
Atomization energy at 298.15 K (kcal/mol): -1931.361632907
Atomization enthalpy at 298.15 K (kcal/mol): -1942.622909421
Atomization free energy at 298.15 K (kcal/mol): -1784.3224690091