Molecule SMILES: CC12C(C#N)N1CC2O
Rotational constants A, B, C (GHz): 2.29967, 1.56889, 1.34732
Dipole moment mu (Debye): 4.0733
Isotropic polarizability alpha (Bohr^3): 73.27
HOMO energy (Hartree): -0.2536
LUMO energy (Hartree): 0.0136
HOMO-LUMO gap (Hartree): 0.2673
Electronic spatial extent r2 (Bohr^2): 1038.978
Zero-point vibrational energy (Hartree): 0.13499
Internal energy at 0 K (Hartree): -417.971575
Internal energy at 298.15 K (Hartree): -417.962804
Enthalpy at 298.15 K (Hartree): -417.96186
Free energy at 298.15 K (Hartree): -418.004735
Heat capacity at 298.15 K (cal/mol K): 32.411
Atomization energy at 0 K (kcal/mol): -1666.951303122
Atomization energy at 298.15 K (kcal/mol): -1676.556583385
Atomization enthalpy at 298.15 K (kcal/mol): -1686.039499393
Atomization free energy at 298.15 K (kcal/mol): -1551.259351319