Molecule SMILES: NC1(C#N)C2CC1C2O
Rotational constants A, B, C (GHz): 2.31489, 1.95637, 1.22398
Dipole moment mu (Debye): 3.658
Isotropic polarizability alpha (Bohr^3): 73.42
HOMO energy (Hartree): -0.2641
LUMO energy (Hartree): 0.0306
HOMO-LUMO gap (Hartree): 0.2946
Electronic spatial extent r2 (Bohr^2): 1008.1081
Zero-point vibrational energy (Hartree): 0.136431
Internal energy at 0 K (Hartree): -417.952109
Internal energy at 298.15 K (Hartree): -417.943855
Enthalpy at 298.15 K (Hartree): -417.942911
Free energy at 298.15 K (Hartree): -417.98447
Heat capacity at 298.15 K (cal/mol K): 31.929
Atomization energy at 0 K (kcal/mol): -1654.736212928
Atomization energy at 298.15 K (kcal/mol): -1664.665915344
Atomization enthalpy at 298.15 K (kcal/mol): -1674.148831352
Atomization free energy at 298.15 K (kcal/mol): -1538.542881434