Molecule SMILES: O=C1C2N3CC1C23C#N
Rotational constants A, B, C (GHz): 3.24408, 1.43684, 1.23094
Dipole moment mu (Debye): 2.9801
Isotropic polarizability alpha (Bohr^3): 68.48
HOMO energy (Hartree): -0.2655
LUMO energy (Hartree): -0.0422
HOMO-LUMO gap (Hartree): 0.2234
Electronic spatial extent r2 (Bohr^2): 982.8449
Zero-point vibrational energy (Hartree): 0.090024
Internal energy at 0 K (Hartree): -415.559675
Internal energy at 298.15 K (Hartree): -415.552932
Enthalpy at 298.15 K (Hartree): -415.551988
Free energy at 298.15 K (Hartree): -415.591101
Heat capacity at 298.15 K (cal/mol K): 25.581
Atomization energy at 0 K (kcal/mol): -1409.1655858501
Atomization energy at 298.15 K (kcal/mol): -1416.4892433891
Atomization enthalpy at 298.15 K (kcal/mol): -1423.600175377
Atomization free energy at 298.15 K (kcal/mol): -1319.127456985