Molecule SMILES: C1C2CC3CC1C1C2N31
Rotational constants A, B, C (GHz): 2.38172, 2.35191, 2.27761
Dipole moment mu (Debye): 1.6317
Isotropic polarizability alpha (Bohr^3): 78.7
HOMO energy (Hartree): -0.223
LUMO energy (Hartree): 0.0869
HOMO-LUMO gap (Hartree): 0.31
Electronic spatial extent r2 (Bohr^2): 821.7571
Zero-point vibrational energy (Hartree): 0.177523
Internal energy at 0 K (Hartree): -366.027787
Internal energy at 298.15 K (Hartree): -366.022204
Enthalpy at 298.15 K (Hartree): -366.02126
Free energy at 298.15 K (Hartree): -366.057244
Heat capacity at 298.15 K (cal/mol K): 25.711
Atomization energy at 0 K (kcal/mol): -1987.162243223
Atomization energy at 298.15 K (kcal/mol): -2001.4349354281
Atomization enthalpy at 298.15 K (kcal/mol): -2012.696839451
Atomization free energy at 298.15 K (kcal/mol): -1849.6543135261