Molecule SMILES: CCC12CN(C1)CC2=O
Rotational constants A, B, C (GHz): 2.58759, 1.58813, 1.2349
Dipole moment mu (Debye): 1.8574
Isotropic polarizability alpha (Bohr^3): 78.03
HOMO energy (Hartree): -0.2165
LUMO energy (Hartree): -0.0124
HOMO-LUMO gap (Hartree): 0.2041
Electronic spatial extent r2 (Bohr^2): 1090.1656
Zero-point vibrational energy (Hartree): 0.172036
Internal energy at 0 K (Hartree): -403.136705
Internal energy at 298.15 K (Hartree): -403.128528
Enthalpy at 298.15 K (Hartree): -403.127583
Free energy at 298.15 K (Hartree): -403.169423
Heat capacity at 298.15 K (cal/mol K): 31.898
Atomization energy at 0 K (kcal/mol): -1918.833415722
Atomization energy at 298.15 K (kcal/mol): -1931.4777220721
Atomization enthalpy at 298.15 K (kcal/mol): -1942.738998586
Atomization free energy at 298.15 K (kcal/mol): -1783.115769202