Molecule SMILES: O=CC12CN3CCC1C23
Rotational constants A, B, C (GHz): 3.86228, 1.36351, 1.19761
Dipole moment mu (Debye): 2.306
Isotropic polarizability alpha (Bohr^3): 76.45
HOMO energy (Hartree): -0.2321
LUMO energy (Hartree): -0.0298
HOMO-LUMO gap (Hartree): 0.2023
Electronic spatial extent r2 (Bohr^2): 1053.6177
Zero-point vibrational energy (Hartree): 0.149436
Internal energy at 0 K (Hartree): -401.919688
Internal energy at 298.15 K (Hartree): -401.912458
Enthalpy at 298.15 K (Hartree): -401.911513
Free energy at 298.15 K (Hartree): -401.951413
Heat capacity at 298.15 K (cal/mol K): 28.365
Atomization energy at 0 K (kcal/mol): -1782.995914983
Atomization energy at 298.15 K (kcal/mol): -1794.457366868
Atomization enthalpy at 298.15 K (kcal/mol): -1804.532651372
Atomization free energy at 298.15 K (kcal/mol): -1660.0261137981