Molecule SMILES: O=CC12CN3C1CC23
Rotational constants A, B, C (GHz): 4.3901, 1.87025, 1.55287
Dipole moment mu (Debye): 2.0999
Isotropic polarizability alpha (Bohr^3): 66.15
HOMO energy (Hartree): -0.2307
LUMO energy (Hartree): -0.0382
HOMO-LUMO gap (Hartree): 0.1925
Electronic spatial extent r2 (Bohr^2): 816.3067
Zero-point vibrational energy (Hartree): 0.118884
Internal energy at 0 K (Hartree): -362.564271
Internal energy at 298.15 K (Hartree): -362.557813
Enthalpy at 298.15 K (Hartree): -362.556869
Free energy at 298.15 K (Hartree): -362.595092
Heat capacity at 298.15 K (cal/mol K): 24.516
Atomization energy at 0 K (kcal/mol): -1464.1592195921
Atomization energy at 298.15 K (kcal/mol): -1473.438822684
Atomization enthalpy at 298.15 K (kcal/mol): -1481.736374191
Atomization free energy at 298.15 K (kcal/mol): -1363.1202304481