Molecule SMILES: CC12N=CN3CC1(O)C23
Rotational constants A, B, C (GHz): 2.58954, 2.12969, 1.42121
Dipole moment mu (Debye): 1.4445
Isotropic polarizability alpha (Bohr^3): 71.08
HOMO energy (Hartree): -0.2203
LUMO energy (Hartree): -0.0074
HOMO-LUMO gap (Hartree): 0.2129
Electronic spatial extent r2 (Bohr^2): 921.2255
Zero-point vibrational energy (Hartree): 0.136099
Internal energy at 0 K (Hartree): -417.951126
Internal energy at 298.15 K (Hartree): -417.94356
Enthalpy at 298.15 K (Hartree): -417.942615
Free energy at 298.15 K (Hartree): -417.982587
Heat capacity at 298.15 K (cal/mol K): 30.081
Atomization energy at 0 K (kcal/mol): -1654.119371581
Atomization energy at 298.15 K (kcal/mol): -1664.480800189
Atomization enthalpy at 298.15 K (kcal/mol): -1673.963088688
Atomization free energy at 298.15 K (kcal/mol): -1537.361281987