Molecule SMILES: C1CC2(C1)CN=COC2
Rotational constants A, B, C (GHz): 3.3045, 1.35056, 1.20991
Dipole moment mu (Debye): 2.2036
Isotropic polarizability alpha (Bohr^3): 78.4
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): 0.0277
HOMO-LUMO gap (Hartree): 0.2702
Electronic spatial extent r2 (Bohr^2): 1100.6006
Zero-point vibrational energy (Hartree): 0.17352
Internal energy at 0 K (Hartree): -403.152479
Internal energy at 298.15 K (Hartree): -403.144676
Enthalpy at 298.15 K (Hartree): -403.143732
Free energy at 298.15 K (Hartree): -403.184874
Heat capacity at 298.15 K (cal/mol K): 30.445
Atomization energy at 0 K (kcal/mol): -1928.7317426881
Atomization energy at 298.15 K (kcal/mol): -1941.6107374041
Atomization enthalpy at 298.15 K (kcal/mol): -1952.872641427
Atomization free energy at 298.15 K (kcal/mol): -1792.811410761