Molecule SMILES: C1CC11C2NC2C11CC1
Rotational constants A, B, C (GHz): 2.13902, 1.97636, 1.30454
Dipole moment mu (Debye): 1.6152
Isotropic polarizability alpha (Bohr^3): 83.63
HOMO energy (Hartree): -0.2222
LUMO energy (Hartree): 0.0821
HOMO-LUMO gap (Hartree): 0.3043
Electronic spatial extent r2 (Bohr^2): 1050.9088
Zero-point vibrational energy (Hartree): 0.171353
Internal energy at 0 K (Hartree): -365.928149
Internal energy at 298.15 K (Hartree): -365.920311
Enthalpy at 298.15 K (Hartree): -365.919367
Free energy at 298.15 K (Hartree): -365.960154
Heat capacity at 298.15 K (cal/mol K): 31.944
Atomization energy at 0 K (kcal/mol): -1924.638501481
Atomization energy at 298.15 K (kcal/mol): -1937.4961608911
Atomization enthalpy at 298.15 K (kcal/mol): -1948.758064914
Atomization free energy at 298.15 K (kcal/mol): -1788.729464716