Molecule SMILES: CC1C2OC1(C#N)C2N
Rotational constants A, B, C (GHz): 1.9482, 1.7173, 1.216
Dipole moment mu (Debye): 5.5862
Isotropic polarizability alpha (Bohr^3): 74.28
HOMO energy (Hartree): -0.2544
LUMO energy (Hartree): -0.0037
HOMO-LUMO gap (Hartree): 0.2508
Electronic spatial extent r2 (Bohr^2): 1092.0846
Zero-point vibrational energy (Hartree): 0.135231
Internal energy at 0 K (Hartree): -417.941787
Internal energy at 298.15 K (Hartree): -417.933155
Enthalpy at 298.15 K (Hartree): -417.932211
Free energy at 298.15 K (Hartree): -417.974837
Heat capacity at 298.15 K (cal/mol K): 32.503
Atomization energy at 0 K (kcal/mol): -1648.25906503
Atomization energy at 298.15 K (kcal/mol): -1657.951569044
Atomization enthalpy at 298.15 K (kcal/mol): -1667.434485052
Atomization free energy at 298.15 K (kcal/mol): -1532.498087237