Molecule SMILES: CC1CC23CN4C2C1C34
Rotational constants A, B, C (GHz): 4.02427, 1.49781, 1.34994
Dipole moment mu (Debye): 2.0769
Isotropic polarizability alpha (Bohr^3): 82.35
HOMO energy (Hartree): -0.22
LUMO energy (Hartree): 0.0812
HOMO-LUMO gap (Hartree): 0.3011
Electronic spatial extent r2 (Bohr^2): 1016.5429
Zero-point vibrational energy (Hartree): 0.173021
Internal energy at 0 K (Hartree): -365.907072
Internal energy at 298.15 K (Hartree): -365.900137
Enthalpy at 298.15 K (Hartree): -365.899193
Free energy at 298.15 K (Hartree): -365.938038
Heat capacity at 298.15 K (cal/mol K): 29.161
Atomization energy at 0 K (kcal/mol): -1911.4124942881
Atomization energy at 298.15 K (kcal/mol): -1924.836794325
Atomization enthalpy at 298.15 K (kcal/mol): -1936.098698348
Atomization free energy at 298.15 K (kcal/mol): -1774.8514756721