Molecule SMILES: O=CN1C2CC2C2CC12
Rotational constants A, B, C (GHz): 2.99195, 1.53761, 1.17364
Dipole moment mu (Debye): 4.0088
Isotropic polarizability alpha (Bohr^3): 76.99
HOMO energy (Hartree): -0.2289
LUMO energy (Hartree): 0.0251
HOMO-LUMO gap (Hartree): 0.254
Electronic spatial extent r2 (Bohr^2): 1058.8908
Zero-point vibrational energy (Hartree): 0.149565
Internal energy at 0 K (Hartree): -401.944396
Internal energy at 298.15 K (Hartree): -401.937115
Enthalpy at 298.15 K (Hartree): -401.936171
Free energy at 298.15 K (Hartree): -401.97631
Heat capacity at 298.15 K (cal/mol K): 28.982
Atomization energy at 0 K (kcal/mol): -1798.500407355
Atomization energy at 298.15 K (kcal/mol): -1809.9298562811
Atomization enthalpy at 298.15 K (kcal/mol): -1820.005768294
Atomization free energy at 298.15 K (kcal/mol): -1675.649205371