Molecule SMILES: CCC1C2C3C1CN23
Rotational constants A, B, C (GHz): 5.10024, 1.51104, 1.37167
Dipole moment mu (Debye): 1.8331
Isotropic polarizability alpha (Bohr^3): 74.05
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): 0.0828
HOMO-LUMO gap (Hartree): 0.3166
Electronic spatial extent r2 (Bohr^2): 969.3527
Zero-point vibrational energy (Hartree): 0.166743
Internal energy at 0 K (Hartree): -327.859748
Internal energy at 298.15 K (Hartree): -327.852636
Enthalpy at 298.15 K (Hartree): -327.851692
Free energy at 298.15 K (Hartree): -327.891038
Heat capacity at 298.15 K (cal/mol K): 27.894
Atomization energy at 0 K (kcal/mol): -1785.5643093201
Atomization energy at 298.15 K (kcal/mol): -1797.9883600111
Atomization enthalpy at 298.15 K (kcal/mol): -1808.657895538
Atomization free energy at 298.15 K (kcal/mol): -1658.333722025