Molecule SMILES: CC12C3C1C1(C)CC2N31
Rotational constants A, B, C (GHz): 3.47543, 1.56629, 1.43328
Dipole moment mu (Debye): 1.8262
Isotropic polarizability alpha (Bohr^3): 82
HOMO energy (Hartree): -0.2143
LUMO energy (Hartree): 0.0849
HOMO-LUMO gap (Hartree): 0.2992
Electronic spatial extent r2 (Bohr^2): 1012.7699
Zero-point vibrational energy (Hartree): 0.171203
Internal energy at 0 K (Hartree): -365.938016
Internal energy at 298.15 K (Hartree): -365.930326
Enthalpy at 298.15 K (Hartree): -365.929382
Free energy at 298.15 K (Hartree): -365.969516
Heat capacity at 298.15 K (cal/mol K): 31.377
Atomization energy at 0 K (kcal/mol): -1930.8301327841
Atomization energy at 298.15 K (kcal/mol): -1943.7806635261
Atomization enthalpy at 298.15 K (kcal/mol): -1955.042567549
Atomization free energy at 298.15 K (kcal/mol): -1794.6042039741