Molecule SMILES: CC1(COC1=N)C#N
Rotational constants A, B, C (GHz): 2.91095, 1.78206, 1.68569
Dipole moment mu (Debye): 4.1626
Isotropic polarizability alpha (Bohr^3): 63.05
HOMO energy (Hartree): -0.288
LUMO energy (Hartree): -0.0058
HOMO-LUMO gap (Hartree): 0.2822
Electronic spatial extent r2 (Bohr^2): 851.5036
Zero-point vibrational energy (Hartree): 0.106975
Internal energy at 0 K (Hartree): -378.731102
Internal energy at 298.15 K (Hartree): -378.723471
Enthalpy at 298.15 K (Hartree): -378.722527
Free energy at 298.15 K (Hartree): -378.763101
Heat capacity at 298.15 K (cal/mol K): 27.311
Atomization energy at 0 K (kcal/mol): -1420.2430022271
Atomization energy at 298.15 K (kcal/mol): -1427.897357009
Atomization enthalpy at 298.15 K (kcal/mol): -1435.601912511
Atomization free energy at 298.15 K (kcal/mol): -1326.320592652