Molecule SMILES: CC1C(CC2CC2)N1C
Rotational constants A, B, C (GHz): 3.19726, 0.85789, 0.80533
Dipole moment mu (Debye): 1.2615
Isotropic polarizability alpha (Bohr^3): 90.4
HOMO energy (Hartree): -0.2106
LUMO energy (Hartree): 0.0803
HOMO-LUMO gap (Hartree): 0.2909
Electronic spatial extent r2 (Bohr^2): 1589.0747
Zero-point vibrational energy (Hartree): 0.216298
Internal energy at 0 K (Hartree): -368.367731
Internal energy at 298.15 K (Hartree): -368.357434
Enthalpy at 298.15 K (Hartree): -368.35649
Free energy at 298.15 K (Hartree): -368.403578
Heat capacity at 298.15 K (cal/mol K): 38.144
Atomization energy at 0 K (kcal/mol): -2199.7949228911
Atomization energy at 298.15 K (kcal/mol): -2214.6637486461
Atomization enthalpy at 298.15 K (kcal/mol): -2228.297636689
Atomization free energy at 298.15 K (kcal/mol): -2039.5548521601