Molecule SMILES: OC1CC23CC=CC12N3
Rotational constants A, B, C (GHz): 2.80235, 1.7128, 1.46969
Dipole moment mu (Debye): 2.3258
Isotropic polarizability alpha (Bohr^3): 76.06
HOMO energy (Hartree): -0.2188
LUMO energy (Hartree): 0.0162
HOMO-LUMO gap (Hartree): 0.2349
Electronic spatial extent r2 (Bohr^2): 960.3118
Zero-point vibrational energy (Hartree): 0.149006
Internal energy at 0 K (Hartree): -401.891089
Internal energy at 298.15 K (Hartree): -401.883745
Enthalpy at 298.15 K (Hartree): -401.882801
Free energy at 298.15 K (Hartree): -401.922476
Heat capacity at 298.15 K (cal/mol K): 29.918
Atomization energy at 0 K (kcal/mol): -1765.0497850921
Atomization energy at 298.15 K (kcal/mol): -1776.439700951
Atomization enthalpy at 298.15 K (kcal/mol): -1786.515612964
Atomization free energy at 298.15 K (kcal/mol): -1641.867885865