Molecule SMILES: CCC12CN(C1)C2C=O
Rotational constants A, B, C (GHz): 2.8339, 1.21759, 1.04154
Dipole moment mu (Debye): 3.8342
Isotropic polarizability alpha (Bohr^3): 80.35
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): -0.0348
HOMO-LUMO gap (Hartree): 0.2005
Electronic spatial extent r2 (Bohr^2): 1236.7546
Zero-point vibrational energy (Hartree): 0.170186
Internal energy at 0 K (Hartree): -403.076655
Internal energy at 298.15 K (Hartree): -403.067879
Enthalpy at 298.15 K (Hartree): -403.066935
Free energy at 298.15 K (Hartree): -403.110458
Heat capacity at 298.15 K (cal/mol K): 32.809
Atomization energy at 0 K (kcal/mol): -1881.1515002721
Atomization energy at 298.15 K (kcal/mol): -1893.4199287311
Atomization enthalpy at 298.15 K (kcal/mol): -1904.681832754
Atomization free energy at 298.15 K (kcal/mol): -1746.114701017