Molecule SMILES: C1CC2C3C4C1C2N34
Rotational constants A, B, C (GHz): 4.10635, 2.61434, 2.21556
Dipole moment mu (Debye): 1.9857
Isotropic polarizability alpha (Bohr^3): 68.64
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): 0.0742
HOMO-LUMO gap (Hartree): 0.3128
Electronic spatial extent r2 (Bohr^2): 688.6682
Zero-point vibrational energy (Hartree): 0.146462
Internal energy at 0 K (Hartree): -326.678931
Internal energy at 298.15 K (Hartree): -326.673553
Enthalpy at 298.15 K (Hartree): -326.672609
Free energy at 298.15 K (Hartree): -326.708122
Heat capacity at 298.15 K (cal/mol K): 22.854
Atomization energy at 0 K (kcal/mol): -1672.442634381
Atomization energy at 298.15 K (kcal/mol): -1684.1776801901
Atomization enthalpy at 298.15 K (kcal/mol): -1693.661223707
Atomization free energy at 298.15 K (kcal/mol): -1557.2658674671