Molecule SMILES: CCc1cn(c(=O)[nH]1)C
Rotational constants A, B, C (GHz): 3.47045, 1.0586, 0.86281
Dipole moment mu (Debye): 3.8161
Isotropic polarizability alpha (Bohr^3): 80.25
HOMO energy (Hartree): -0.1846
LUMO energy (Hartree): 0.0409
HOMO-LUMO gap (Hartree): 0.2255
Electronic spatial extent r2 (Bohr^2): 1381.7967
Zero-point vibrational energy (Hartree): 0.15962
Internal energy at 0 K (Hartree): -419.278492
Internal energy at 298.15 K (Hartree): -419.268977
Enthalpy at 298.15 K (Hartree): -419.268033
Free energy at 298.15 K (Hartree): -419.313179
Heat capacity at 298.15 K (cal/mol K): 34.201
Atomization energy at 0 K (kcal/mol): -1859.2018629611
Atomization energy at 298.15 K (kcal/mol): -1870.1173820161
Atomization enthalpy at 298.15 K (kcal/mol): -1880.786290034
Atomization free energy at 298.15 K (kcal/mol): -1731.097155629