Molecule SMILES: CC1(O)CCC1(N)C#N
Rotational constants A, B, C (GHz): 2.1972, 1.49205, 1.38159
Dipole moment mu (Debye): 4.7911
Isotropic polarizability alpha (Bohr^3): 75.44
HOMO energy (Hartree): -0.2496
LUMO energy (Hartree): 0.0271
HOMO-LUMO gap (Hartree): 0.2767
Electronic spatial extent r2 (Bohr^2): 1075.268
Zero-point vibrational energy (Hartree): 0.157923
Internal energy at 0 K (Hartree): -419.206081
Internal energy at 298.15 K (Hartree): -419.196515
Enthalpy at 298.15 K (Hartree): -419.195571
Free energy at 298.15 K (Hartree): -419.239619
Heat capacity at 298.15 K (cal/mol K): 36.545
Atomization energy at 0 K (kcal/mol): -1813.7633087621
Atomization energy at 298.15 K (kcal/mol): -1824.646824858
Atomization enthalpy at 298.15 K (kcal/mol): -1835.315732876
Atomization free energy at 298.15 K (kcal/mol): -1684.937593589