Molecule SMILES: O=CC12CC(N1)C21CN1
Rotational constants A, B, C (GHz): 2.2228, 1.86507, 1.33642
Dipole moment mu (Debye): 2.0247
Isotropic polarizability alpha (Bohr^3): 73.95
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): -0.0466
HOMO-LUMO gap (Hartree): 0.199
Electronic spatial extent r2 (Bohr^2): 996.5999
Zero-point vibrational energy (Hartree): 0.135898
Internal energy at 0 K (Hartree): -417.900651
Internal energy at 298.15 K (Hartree): -417.892765
Enthalpy at 298.15 K (Hartree): -417.89182
Free energy at 298.15 K (Hartree): -417.933768
Heat capacity at 298.15 K (cal/mol K): 29.581
Atomization energy at 0 K (kcal/mol): -1622.445854806
Atomization energy at 298.15 K (kcal/mol): -1632.6064805341
Atomization enthalpy at 298.15 K (kcal/mol): -1642.088769033
Atomization free energy at 298.15 K (kcal/mol): -1506.7269201161