Molecule SMILES: CCc1cn(c(=O)o1)C
Rotational constants A, B, C (GHz): 3.50717, 1.09408, 0.88689
Dipole moment mu (Debye): 4.559
Isotropic polarizability alpha (Bohr^3): 76.45
HOMO energy (Hartree): -0.2054
LUMO energy (Hartree): 0.0267
HOMO-LUMO gap (Hartree): 0.2322
Electronic spatial extent r2 (Bohr^2): 1340.3314
Zero-point vibrational energy (Hartree): 0.147303
Internal energy at 0 K (Hartree): -439.152623
Internal energy at 298.15 K (Hartree): -439.143459
Enthalpy at 298.15 K (Hartree): -439.142515
Free energy at 298.15 K (Hartree): -439.187069
Heat capacity at 298.15 K (cal/mol K): 32.613
Atomization energy at 0 K (kcal/mol): -1792.4888711351
Atomization energy at 298.15 K (kcal/mol): -1802.7360931051
Atomization enthalpy at 298.15 K (kcal/mol): -1812.8120051181
Atomization free energy at 298.15 K (kcal/mol): -1670.9704982671