Molecule SMILES: CCCN1C2CC2C1=O
Rotational constants A, B, C (GHz): 2.83635, 1.10782, 0.92137
Dipole moment mu (Debye): 3.7054
Isotropic polarizability alpha (Bohr^3): 80.28
HOMO energy (Hartree): -0.2301
LUMO energy (Hartree): 0.018
HOMO-LUMO gap (Hartree): 0.2481
Electronic spatial extent r2 (Bohr^2): 1352.6785
Zero-point vibrational energy (Hartree): 0.170731
Internal energy at 0 K (Hartree): -403.145007
Internal energy at 298.15 K (Hartree): -403.135983
Enthalpy at 298.15 K (Hartree): -403.135038
Free energy at 298.15 K (Hartree): -403.179552
Heat capacity at 298.15 K (cal/mol K): 33.225
Atomization energy at 0 K (kcal/mol): -1924.0429954401
Atomization energy at 298.15 K (kcal/mol): -1936.1558016671
Atomization enthalpy at 298.15 K (kcal/mol): -1947.417078181
Atomization free energy at 298.15 K (kcal/mol): -1789.471807863