Molecule SMILES: CCC(C)C1(CN1)C=O
Rotational constants A, B, C (GHz): 2.04504, 1.31816, 0.97407
Dipole moment mu (Debye): 2.8805
Isotropic polarizability alpha (Bohr^3): 82.62
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): -0.0223
HOMO-LUMO gap (Hartree): 0.2231
Electronic spatial extent r2 (Bohr^2): 1331.4869
Zero-point vibrational energy (Hartree): 0.19242
Internal energy at 0 K (Hartree): -404.339229
Internal energy at 298.15 K (Hartree): -404.329034
Enthalpy at 298.15 K (Hartree): -404.32809
Free energy at 298.15 K (Hartree): -404.374476
Heat capacity at 298.15 K (cal/mol K): 37.55
Atomization energy at 0 K (kcal/mol): -2045.5764285241
Atomization energy at 298.15 K (kcal/mol): -2058.7315272001
Atomization enthalpy at 298.15 K (kcal/mol): -2071.179423233
Atomization free energy at 298.15 K (kcal/mol): -1898.0747904931