Molecule SMILES: CC1C2N1CC21CC1
Rotational constants A, B, C (GHz): 4.9665, 1.42872, 1.30199
Dipole moment mu (Debye): 1.4729
Isotropic polarizability alpha (Bohr^3): 76.45
HOMO energy (Hartree): -0.2227
LUMO energy (Hartree): 0.0804
HOMO-LUMO gap (Hartree): 0.3031
Electronic spatial extent r2 (Bohr^2): 1017.6413
Zero-point vibrational energy (Hartree): 0.165663
Internal energy at 0 K (Hartree): -327.868184
Internal energy at 298.15 K (Hartree): -327.86064
Enthalpy at 298.15 K (Hartree): -327.859695
Free energy at 298.15 K (Hartree): -327.89962
Heat capacity at 298.15 K (cal/mol K): 29.604
Atomization energy at 0 K (kcal/mol): -1790.857975244
Atomization energy at 298.15 K (kcal/mol): -1803.010942047
Atomization enthalpy at 298.15 K (kcal/mol): -1813.679850065
Atomization free energy at 298.15 K (kcal/mol): -1663.7190042631