Molecule SMILES: CCC12CN(C1)C2CO
Rotational constants A, B, C (GHz): 3.29196, 1.03231, 0.91463
Dipole moment mu (Debye): 2.905
Isotropic polarizability alpha (Bohr^3): 82.39
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): 0.0641
HOMO-LUMO gap (Hartree): 0.298
Electronic spatial extent r2 (Bohr^2): 1377.4553
Zero-point vibrational energy (Hartree): 0.19479
Internal energy at 0 K (Hartree): -404.266715
Internal energy at 298.15 K (Hartree): -404.257539
Enthalpy at 298.15 K (Hartree): -404.256595
Free energy at 298.15 K (Hartree): -404.300977
Heat capacity at 298.15 K (cal/mol K): 34.899
Atomization energy at 0 K (kcal/mol): -2000.073240898
Atomization energy at 298.15 K (kcal/mol): -2013.8677712451
Atomization enthalpy at 298.15 K (kcal/mol): -2026.315667278
Atomization free energy at 298.15 K (kcal/mol): -1851.953506502