Molecule SMILES: CC1CC(=N)OC1C#N
Rotational constants A, B, C (GHz): 2.46284, 1.44053, 1.07476
Dipole moment mu (Debye): 3.7244
Isotropic polarizability alpha (Bohr^3): 73.87
HOMO energy (Hartree): -0.2806
LUMO energy (Hartree): 0.0017
HOMO-LUMO gap (Hartree): 0.2823
Electronic spatial extent r2 (Bohr^2): 1141.6049
Zero-point vibrational energy (Hartree): 0.136615
Internal energy at 0 K (Hartree): -418.045091
Internal energy at 298.15 K (Hartree): -418.036691
Enthalpy at 298.15 K (Hartree): -418.035747
Free energy at 298.15 K (Hartree): -418.078367
Heat capacity at 298.15 K (cal/mol K): 31.07
Atomization energy at 0 K (kcal/mol): -1713.0832547661
Atomization energy at 298.15 K (kcal/mol): -1722.9213408681
Atomization enthalpy at 298.15 K (kcal/mol): -1732.4042568761
Atomization free energy at 298.15 K (kcal/mol): -1597.4640940071