Molecule SMILES: CCC(=O)C1(CO1)C#N
Rotational constants A, B, C (GHz): 2.83764, 1.19317, 0.92443
Dipole moment mu (Debye): 4.9966
Isotropic polarizability alpha (Bohr^3): 70.34
HOMO energy (Hartree): -0.2747
LUMO energy (Hartree): -0.05
HOMO-LUMO gap (Hartree): 0.2247
Electronic spatial extent r2 (Bohr^2): 1261.2209
Zero-point vibrational energy (Hartree): 0.121185
Internal energy at 0 K (Hartree): -437.88759
Internal energy at 298.15 K (Hartree): -437.878221
Enthalpy at 298.15 K (Hartree): -437.877277
Free energy at 298.15 K (Hartree): -437.922647
Heat capacity at 298.15 K (cal/mol K): 32.62
Atomization energy at 0 K (kcal/mol): -1626.5208982521
Atomization energy at 298.15 K (kcal/mol): -1634.862375389
Atomization enthalpy at 298.15 K (kcal/mol): -1643.752295392
Atomization free energy at 298.15 K (kcal/mol): -1518.756895155