Molecule SMILES: NC1(C#N)C2CC1(O)C2
Rotational constants A, B, C (GHz): 2.41691, 1.5208, 1.44123
Dipole moment mu (Debye): 3.9206
Isotropic polarizability alpha (Bohr^3): 73.24
HOMO energy (Hartree): -0.2648
LUMO energy (Hartree): 0.0266
HOMO-LUMO gap (Hartree): 0.2913
Electronic spatial extent r2 (Bohr^2): 1007.2969
Zero-point vibrational energy (Hartree): 0.13648
Internal energy at 0 K (Hartree): -417.963199
Internal energy at 298.15 K (Hartree): -417.954936
Enthalpy at 298.15 K (Hartree): -417.953992
Free energy at 298.15 K (Hartree): -417.995544
Heat capacity at 298.15 K (cal/mol K): 32.222
Atomization energy at 0 K (kcal/mol): -1661.695287738
Atomization energy at 298.15 K (kcal/mol): -1671.619342573
Atomization enthalpy at 298.15 K (kcal/mol): -1681.102258581
Atomization free energy at 298.15 K (kcal/mol): -1545.4919161