Molecule SMILES: CC1(O)C2CC1(N2)C#N
Rotational constants A, B, C (GHz): 2.32035, 1.55149, 1.36061
Dipole moment mu (Debye): 4.1947
Isotropic polarizability alpha (Bohr^3): 73.92
HOMO energy (Hartree): -0.2581
LUMO energy (Hartree): 0.0082
HOMO-LUMO gap (Hartree): 0.2663
Electronic spatial extent r2 (Bohr^2): 1031.3737
Zero-point vibrational energy (Hartree): 0.13596
Internal energy at 0 K (Hartree): -417.949159
Internal energy at 298.15 K (Hartree): -417.940901
Enthalpy at 298.15 K (Hartree): -417.939957
Free energy at 298.15 K (Hartree): -417.981653
Heat capacity at 298.15 K (cal/mol K): 31.929
Atomization energy at 0 K (kcal/mol): -1652.8850613781
Atomization energy at 298.15 K (kcal/mol): -1662.8122537581
Atomization enthalpy at 298.15 K (kcal/mol): -1672.295169766
Atomization free energy at 298.15 K (kcal/mol): -1536.775188581