Molecule SMILES: CCC1C2C(CO)CN12
Rotational constants A, B, C (GHz): 2.70469, 1.03812, 0.90927
Dipole moment mu (Debye): 2.7417
Isotropic polarizability alpha (Bohr^3): 82.15
HOMO energy (Hartree): -0.2237
LUMO energy (Hartree): 0.0688
HOMO-LUMO gap (Hartree): 0.2925
Electronic spatial extent r2 (Bohr^2): 1405.3716
Zero-point vibrational energy (Hartree): 0.194069
Internal energy at 0 K (Hartree): -404.292004
Internal energy at 298.15 K (Hartree): -404.282384
Enthalpy at 298.15 K (Hartree): -404.28144
Free energy at 298.15 K (Hartree): -404.326951
Heat capacity at 298.15 K (cal/mol K): 35.691
Atomization energy at 0 K (kcal/mol): -2015.9423159991
Atomization energy at 298.15 K (kcal/mol): -2029.4582323501
Atomization enthalpy at 298.15 K (kcal/mol): -2041.906128383
Atomization free energy at 298.15 K (kcal/mol): -1868.2524252681