Molecule SMILES: CC1N2CC2C1(O)C#N
Rotational constants A, B, C (GHz): 2.5762, 1.43928, 1.30366
Dipole moment mu (Debye): 3.2135
Isotropic polarizability alpha (Bohr^3): 72.61
HOMO energy (Hartree): -0.2541
LUMO energy (Hartree): 0.0028
HOMO-LUMO gap (Hartree): 0.2569
Electronic spatial extent r2 (Bohr^2): 1052.2589
Zero-point vibrational energy (Hartree): 0.134941
Internal energy at 0 K (Hartree): -417.967673
Internal energy at 298.15 K (Hartree): -417.959036
Enthalpy at 298.15 K (Hartree): -417.958091
Free energy at 298.15 K (Hartree): -418.000615
Heat capacity at 298.15 K (cal/mol K): 32.446
Atomization energy at 0 K (kcal/mol): -1664.502763004
Atomization energy at 298.15 K (kcal/mol): -1674.1921294731
Atomization enthalpy at 298.15 K (kcal/mol): -1683.674417972
Atomization free energy at 298.15 K (kcal/mol): -1548.674014239