Molecule SMILES: O=CN1CC2CC12
Rotational constants A, B, C (GHz): 6.80392, 2.03241, 1.8169
Dipole moment mu (Debye): 4.1059
Isotropic polarizability alpha (Bohr^3): 59.14
HOMO energy (Hartree): -0.2355
LUMO energy (Hartree): 0.0233
HOMO-LUMO gap (Hartree): 0.2588
Electronic spatial extent r2 (Bohr^2): 701.8646
Zero-point vibrational energy (Hartree): 0.114358
Internal energy at 0 K (Hartree): -324.557693
Internal energy at 298.15 K (Hartree): -324.551601
Enthalpy at 298.15 K (Hartree): -324.550657
Free energy at 298.15 K (Hartree): -324.587834
Heat capacity at 298.15 K (cal/mol K): 22.436
Atomization energy at 0 K (kcal/mol): -1363.879516338
Atomization energy at 298.15 K (kcal/mol): -1372.499607471
Atomization enthalpy at 298.15 K (kcal/mol): -1380.204790482
Atomization free energy at 298.15 K (kcal/mol): -1271.540939479