Molecule SMILES: CC1C(COC1=N)C#N
Rotational constants A, B, C (GHz): 2.9694, 1.2778, 0.942
Dipole moment mu (Debye): 2.0609
Isotropic polarizability alpha (Bohr^3): 74.18
HOMO energy (Hartree): -0.2779
LUMO energy (Hartree): 0.0046
HOMO-LUMO gap (Hartree): 0.2825
Electronic spatial extent r2 (Bohr^2): 1201.5182
Zero-point vibrational energy (Hartree): 0.137095
Internal energy at 0 K (Hartree): -418.048484
Internal energy at 298.15 K (Hartree): -418.040045
Enthalpy at 298.15 K (Hartree): -418.039101
Free energy at 298.15 K (Hartree): -418.08183
Heat capacity at 298.15 K (cal/mol K): 30.943
Atomization energy at 0 K (kcal/mol): -1715.212392803
Atomization energy at 298.15 K (kcal/mol): -1725.026006054
Atomization enthalpy at 298.15 K (kcal/mol): -1734.5089220621
Atomization free energy at 298.15 K (kcal/mol): -1599.6371576741