Molecule SMILES: CCC12C3C1C1C3CN21
Rotational constants A, B, C (GHz): 3.23407, 1.61952, 1.39667
Dipole moment mu (Debye): 1.3995
Isotropic polarizability alpha (Bohr^3): 81.14
HOMO energy (Hartree): -0.2155
LUMO energy (Hartree): 0.0792
HOMO-LUMO gap (Hartree): 0.2947
Electronic spatial extent r2 (Bohr^2): 1011.3912
Zero-point vibrational energy (Hartree): 0.172214
Internal energy at 0 K (Hartree): -365.923792
Internal energy at 298.15 K (Hartree): -365.916412
Enthalpy at 298.15 K (Hartree): -365.915468
Free energy at 298.15 K (Hartree): -365.955628
Heat capacity at 298.15 K (cal/mol K): 29.985
Atomization energy at 0 K (kcal/mol): -1921.9044447681
Atomization energy at 298.15 K (kcal/mol): -1935.0495033001
Atomization enthalpy at 298.15 K (kcal/mol): -1946.311407323
Atomization free energy at 298.15 K (kcal/mol): -1785.8893589821