Molecule SMILES: CC1C(O)C2(CN12)C#N
Rotational constants A, B, C (GHz): 3.14811, 1.28166, 1.09156
Dipole moment mu (Debye): 5.1681
Isotropic polarizability alpha (Bohr^3): 74.35
HOMO energy (Hartree): -0.2581
LUMO energy (Hartree): 0.0001
HOMO-LUMO gap (Hartree): 0.2582
Electronic spatial extent r2 (Bohr^2): 1132.2725
Zero-point vibrational energy (Hartree): 0.135218
Internal energy at 0 K (Hartree): -417.972219
Internal energy at 298.15 K (Hartree): -417.963427
Enthalpy at 298.15 K (Hartree): -417.962483
Free energy at 298.15 K (Hartree): -418.005552
Heat capacity at 298.15 K (cal/mol K): 32.383
Atomization energy at 0 K (kcal/mol): -1667.3554189181
Atomization energy at 298.15 K (kcal/mol): -1676.9475214921
Atomization enthalpy at 298.15 K (kcal/mol): -1686.4304375
Atomization free energy at 298.15 K (kcal/mol): -1551.7720261721