Molecule SMILES: CCC1C(CO)N1CC
Rotational constants A, B, C (GHz): 2.08353, 1.12789, 0.84742
Dipole moment mu (Debye): 2.6722
Isotropic polarizability alpha (Bohr^3): 86.93
HOMO energy (Hartree): -0.2126
LUMO energy (Hartree): 0.0661
HOMO-LUMO gap (Hartree): 0.2787
Electronic spatial extent r2 (Bohr^2): 1501.6235
Zero-point vibrational energy (Hartree): 0.215537
Internal energy at 0 K (Hartree): -405.514325
Internal energy at 298.15 K (Hartree): -405.503296
Enthalpy at 298.15 K (Hartree): -405.502351
Free energy at 298.15 K (Hartree): -405.550807
Heat capacity at 298.15 K (cal/mol K): 39.939
Atomization energy at 0 K (kcal/mol): -2155.1081244741
Atomization energy at 298.15 K (kcal/mol): -2169.516986132
Atomization enthalpy at 298.15 K (kcal/mol): -2183.150246666
Atomization free energy at 298.15 K (kcal/mol): -1995.0104982861