Molecule SMILES: CC1OC(C#N)C1N
Rotational constants A, B, C (GHz): 2.85834, 1.80179, 1.56789
Dipole moment mu (Debye): 3.401
Isotropic polarizability alpha (Bohr^3): 64.42
HOMO energy (Hartree): -0.2578
LUMO energy (Hartree): 0.0008
HOMO-LUMO gap (Hartree): 0.2586
Electronic spatial extent r2 (Bohr^2): 891.3381
Zero-point vibrational energy (Hartree): 0.130624
Internal energy at 0 K (Hartree): -379.910286
Internal energy at 298.15 K (Hartree): -379.902125
Enthalpy at 298.15 K (Hartree): -379.901181
Free energy at 298.15 K (Hartree): -379.943037
Heat capacity at 298.15 K (cal/mol K): 29.57
Atomization energy at 0 K (kcal/mol): -1532.339954969
Atomization energy at 298.15 K (kcal/mol): -1541.438835469
Atomization enthalpy at 298.15 K (kcal/mol): -1550.329382981
Atomization free energy at 298.15 K (kcal/mol): -1425.51847039