Molecule SMILES: CN1C2C(O)CCC12C
Rotational constants A, B, C (GHz): 2.44344, 1.4483, 1.27308
Dipole moment mu (Debye): 2.3859
Isotropic polarizability alpha (Bohr^3): 82.15
HOMO energy (Hartree): -0.2138
LUMO energy (Hartree): 0.0676
HOMO-LUMO gap (Hartree): 0.2814
Electronic spatial extent r2 (Bohr^2): 1141.5211
Zero-point vibrational energy (Hartree): 0.193803
Internal energy at 0 K (Hartree): -404.330711
Internal energy at 298.15 K (Hartree): -404.321174
Enthalpy at 298.15 K (Hartree): -404.32023
Free energy at 298.15 K (Hartree): -404.364997
Heat capacity at 298.15 K (cal/mol K): 36.207
Atomization energy at 0 K (kcal/mol): -2040.231306862
Atomization energy at 298.15 K (kcal/mol): -2053.79930646
Atomization enthalpy at 298.15 K (kcal/mol): -2066.247202493
Atomization free energy at 298.15 K (kcal/mol): -1892.126632682