Molecule SMILES: O=CN1CCCC2CC12
Rotational constants A, B, C (GHz): 2.94113, 1.34438, 1.01848
Dipole moment mu (Debye): 3.9847
Isotropic polarizability alpha (Bohr^3): 80.67
HOMO energy (Hartree): -0.224
LUMO energy (Hartree): 0.0312
HOMO-LUMO gap (Hartree): 0.2552
Electronic spatial extent r2 (Bohr^2): 1192.0503
Zero-point vibrational energy (Hartree): 0.17371
Internal energy at 0 K (Hartree): -403.173462
Internal energy at 298.15 K (Hartree): -403.165476
Enthalpy at 298.15 K (Hartree): -403.164532
Free energy at 298.15 K (Hartree): -403.206391
Heat capacity at 298.15 K (cal/mol K): 31.038
Atomization energy at 0 K (kcal/mol): -1941.898764035
Atomization energy at 298.15 K (kcal/mol): -1954.662924604
Atomization enthalpy at 298.15 K (kcal/mol): -1965.924828627
Atomization free energy at 298.15 K (kcal/mol): -1806.313521914