Molecule SMILES: CCC1CN1C
Rotational constants A, B, C (GHz): 5.66502, 2.6546, 2.10535
Dipole moment mu (Debye): 1.2559
Isotropic polarizability alpha (Bohr^3): 60.65
HOMO energy (Hartree): -0.22
LUMO energy (Hartree): 0.0865
HOMO-LUMO gap (Hartree): 0.3065
Electronic spatial extent r2 (Bohr^2): 665.4811
Zero-point vibrational energy (Hartree): 0.154112
Internal energy at 0 K (Hartree): -251.726162
Internal energy at 298.15 K (Hartree): -251.719021
Enthalpy at 298.15 K (Hartree): -251.718077
Free energy at 298.15 K (Hartree): -251.756782
Heat capacity at 298.15 K (cal/mol K): 25.815
Atomization energy at 0 K (kcal/mol): -1509.433993942
Atomization energy at 298.15 K (kcal/mol): -1520.061486366
Atomization enthalpy at 298.15 K (kcal/mol): -1529.546284901
Atomization free energy at 298.15 K (kcal/mol): -1400.037212427