Molecule SMILES: CC1(O)CCC2CN2C1
Rotational constants A, B, C (GHz): 2.79048, 1.41478, 1.25159
Dipole moment mu (Debye): 2.6818
Isotropic polarizability alpha (Bohr^3): 81.22
HOMO energy (Hartree): -0.2125
LUMO energy (Hartree): 0.06
HOMO-LUMO gap (Hartree): 0.2725
Electronic spatial extent r2 (Bohr^2): 1127.0206
Zero-point vibrational energy (Hartree): 0.195058
Internal energy at 0 K (Hartree): -404.333207
Internal energy at 298.15 K (Hartree): -404.324542
Enthalpy at 298.15 K (Hartree): -404.323598
Free energy at 298.15 K (Hartree): -404.365873
Heat capacity at 298.15 K (cal/mol K): 35.013
Atomization energy at 0 K (kcal/mol): -2041.7975693261
Atomization energy at 298.15 K (kcal/mol): -2055.912756772
Atomization enthalpy at 298.15 K (kcal/mol): -2068.360652805
Atomization free energy at 298.15 K (kcal/mol): -1892.6763305661