Molecule SMILES: O=C1CC2(CN2)C2CC12
Rotational constants A, B, C (GHz): 2.94552, 1.47438, 1.15412
Dipole moment mu (Debye): 1.787
Isotropic polarizability alpha (Bohr^3): 76.07
HOMO energy (Hartree): -0.2352
LUMO energy (Hartree): -0.0136
HOMO-LUMO gap (Hartree): 0.2216
Electronic spatial extent r2 (Bohr^2): 1078.1483
Zero-point vibrational energy (Hartree): 0.149192
Internal energy at 0 K (Hartree): -401.940227
Internal energy at 298.15 K (Hartree): -401.932809
Enthalpy at 298.15 K (Hartree): -401.931865
Free energy at 298.15 K (Hartree): -401.972129
Heat capacity at 298.15 K (cal/mol K): 29.711
Atomization energy at 0 K (kcal/mol): -1795.884322334
Atomization energy at 298.15 K (kcal/mol): -1807.227802527
Atomization enthalpy at 298.15 K (kcal/mol): -1817.30371454
Atomization free energy at 298.15 K (kcal/mol): -1673.0255902421