Molecule SMILES: CCC1(CN1)C=O
Rotational constants A, B, C (GHz): 3.10115, 2.69006, 1.73478
Dipole moment mu (Debye): 2.9423
Isotropic polarizability alpha (Bohr^3): 61.29
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): -0.0239
HOMO-LUMO gap (Hartree): 0.2234
Electronic spatial extent r2 (Bohr^2): 766.5243
Zero-point vibrational energy (Hartree): 0.135722
Internal energy at 0 K (Hartree): -325.765414
Internal energy at 298.15 K (Hartree): -325.75783
Enthalpy at 298.15 K (Hartree): -325.756886
Free energy at 298.15 K (Hartree): -325.79701
Heat capacity at 298.15 K (cal/mol K): 27.27
Atomization energy at 0 K (kcal/mol): -1493.8836934131
Atomization energy at 298.15 K (kcal/mol): -1503.3446466061
Atomization enthalpy at 298.15 K (kcal/mol): -1512.235821627
Atomization free energy at 298.15 K (kcal/mol): -1389.0871803771