Molecule SMILES: CC12CCC3C1C1C2N31
Rotational constants A, B, C (GHz): 2.58952, 2.25147, 1.57638
Dipole moment mu (Debye): 1.7372
Isotropic polarizability alpha (Bohr^3): 80.16
HOMO energy (Hartree): -0.2273
LUMO energy (Hartree): 0.0783
HOMO-LUMO gap (Hartree): 0.3057
Electronic spatial extent r2 (Bohr^2): 918.8471
Zero-point vibrational energy (Hartree): 0.173513
Internal energy at 0 K (Hartree): -365.966807
Internal energy at 298.15 K (Hartree): -365.959885
Enthalpy at 298.15 K (Hartree): -365.958941
Free energy at 298.15 K (Hartree): -365.997587
Heat capacity at 298.15 K (cal/mol K): 29.247
Atomization energy at 0 K (kcal/mol): -1948.8967444031
Atomization energy at 298.15 K (kcal/mol): -1962.3292020571
Atomization enthalpy at 298.15 K (kcal/mol): -1973.59110608
Atomization free energy at 298.15 K (kcal/mol): -1812.2190091131