Molecule SMILES: O=CN1CC2CC3C2C13
Rotational constants A, B, C (GHz): 3.7662, 1.34885, 1.22993
Dipole moment mu (Debye): 4.3059
Isotropic polarizability alpha (Bohr^3): 76.6
HOMO energy (Hartree): -0.2257
LUMO energy (Hartree): 0.0328
HOMO-LUMO gap (Hartree): 0.2585
Electronic spatial extent r2 (Bohr^2): 1047.5779
Zero-point vibrational energy (Hartree): 0.150422
Internal energy at 0 K (Hartree): -401.948908
Internal energy at 298.15 K (Hartree): -401.941912
Enthalpy at 298.15 K (Hartree): -401.940968
Free energy at 298.15 K (Hartree): -401.980726
Heat capacity at 298.15 K (cal/mol K): 27.761
Atomization energy at 0 K (kcal/mol): -1801.331727963
Atomization energy at 298.15 K (kcal/mol): -1812.940016954
Atomization enthalpy at 298.15 K (kcal/mol): -1823.015928967
Atomization free energy at 298.15 K (kcal/mol): -1678.420285115