Molecule SMILES: CCC1C2CN2C1CO
Rotational constants A, B, C (GHz): 2.09704, 1.38707, 0.96343
Dipole moment mu (Debye): 2.6402
Isotropic polarizability alpha (Bohr^3): 81.05
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): 0.0677
HOMO-LUMO gap (Hartree): 0.3059
Electronic spatial extent r2 (Bohr^2): 1305.3413
Zero-point vibrational energy (Hartree): 0.194278
Internal energy at 0 K (Hartree): -404.296023
Internal energy at 298.15 K (Hartree): -404.28658
Enthalpy at 298.15 K (Hartree): -404.285636
Free energy at 298.15 K (Hartree): -404.330418
Heat capacity at 298.15 K (cal/mol K): 35.547
Atomization energy at 0 K (kcal/mol): -2018.46427467
Atomization energy at 298.15 K (kcal/mol): -2032.0912601141
Atomization enthalpy at 298.15 K (kcal/mol): -2044.539156147
Atomization free energy at 298.15 K (kcal/mol): -1870.4279989711