Molecule SMILES: CCC(O)C12CN1CC2
Rotational constants A, B, C (GHz): 2.99227, 1.06509, 0.97722
Dipole moment mu (Debye): 2.1168
Isotropic polarizability alpha (Bohr^3): 81.79
HOMO energy (Hartree): -0.233
LUMO energy (Hartree): 0.0587
HOMO-LUMO gap (Hartree): 0.2917
Electronic spatial extent r2 (Bohr^2): 1351.1138
Zero-point vibrational energy (Hartree): 0.193596
Internal energy at 0 K (Hartree): -404.303234
Internal energy at 298.15 K (Hartree): -404.293617
Enthalpy at 298.15 K (Hartree): -404.292673
Free energy at 298.15 K (Hartree): -404.338159
Heat capacity at 298.15 K (cal/mol K): 36.063
Atomization energy at 0 K (kcal/mol): -2022.989242069
Atomization energy at 298.15 K (kcal/mol): -2036.507040947
Atomization enthalpy at 298.15 K (kcal/mol): -2048.95493698
Atomization free energy at 298.15 K (kcal/mol): -1875.2855461401