Molecule SMILES: CC1C2OC2(C#N)C1N
Rotational constants A, B, C (GHz): 3.26564, 1.25733, 1.06692
Dipole moment mu (Debye): 3.3689
Isotropic polarizability alpha (Bohr^3): 74.64
HOMO energy (Hartree): -0.2508
LUMO energy (Hartree): -0.0039
HOMO-LUMO gap (Hartree): 0.2469
Electronic spatial extent r2 (Bohr^2): 1146.8351
Zero-point vibrational energy (Hartree): 0.135618
Internal energy at 0 K (Hartree): -417.976966
Internal energy at 298.15 K (Hartree): -417.968287
Enthalpy at 298.15 K (Hartree): -417.967343
Free energy at 298.15 K (Hartree): -418.010171
Heat capacity at 298.15 K (cal/mol K): 32.321
Atomization energy at 0 K (kcal/mol): -1670.3342041411
Atomization energy at 298.15 K (kcal/mol): -1679.997215232
Atomization enthalpy at 298.15 K (kcal/mol): -1689.4801312401
Atomization free energy at 298.15 K (kcal/mol): -1554.670490243