Molecule SMILES: CC1CC2NC2C2NC12
Rotational constants A, B, C (GHz): 2.81037, 1.5835, 1.19974
Dipole moment mu (Debye): 2.3591
Isotropic polarizability alpha (Bohr^3): 81.6
HOMO energy (Hartree): -0.2264
LUMO energy (Hartree): 0.0661
HOMO-LUMO gap (Hartree): 0.2925
Electronic spatial extent r2 (Bohr^2): 1099.4402
Zero-point vibrational energy (Hartree): 0.185868
Internal energy at 0 K (Hartree): -383.232195
Internal energy at 298.15 K (Hartree): -383.224445
Enthalpy at 298.15 K (Hartree): -383.2235
Free energy at 298.15 K (Hartree): -383.264046
Heat capacity at 298.15 K (cal/mol K): 31.752
Atomization energy at 0 K (kcal/mol): -1966.483311637
Atomization energy at 298.15 K (kcal/mol): -1980.2841170741
Atomization enthalpy at 298.15 K (kcal/mol): -1992.138389593
Atomization free energy at 298.15 K (kcal/mol): -1823.484050681