Molecule SMILES: CCC12C3N1CC2C3=O
Rotational constants A, B, C (GHz): 3.22552, 1.29327, 1.186
Dipole moment mu (Debye): 2.8952
Isotropic polarizability alpha (Bohr^3): 76.16
HOMO energy (Hartree): -0.2332
LUMO energy (Hartree): -0.0057
HOMO-LUMO gap (Hartree): 0.2275
Electronic spatial extent r2 (Bohr^2): 1117.8173
Zero-point vibrational energy (Hartree): 0.14765
Internal energy at 0 K (Hartree): -401.905031
Internal energy at 298.15 K (Hartree): -401.897067
Enthalpy at 298.15 K (Hartree): -401.896123
Free energy at 298.15 K (Hartree): -401.937825
Heat capacity at 298.15 K (cal/mol K): 30.345
Atomization energy at 0 K (kcal/mol): -1773.79851557
Atomization energy at 298.15 K (kcal/mol): -1784.7993758491
Atomization enthalpy at 298.15 K (kcal/mol): -1794.875287862
Atomization free energy at 298.15 K (kcal/mol): -1651.499521506