Molecule SMILES: CC12CC3C1N3C21CC1
Rotational constants A, B, C (GHz): 2.50859, 1.89846, 1.48063
Dipole moment mu (Debye): 1.8105
Isotropic polarizability alpha (Bohr^3): 82.32
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): 0.0844
HOMO-LUMO gap (Hartree): 0.3173
Electronic spatial extent r2 (Bohr^2): 987.4506
Zero-point vibrational energy (Hartree): 0.171064
Internal energy at 0 K (Hartree): -365.934668
Internal energy at 298.15 K (Hartree): -365.926963
Enthalpy at 298.15 K (Hartree): -365.926019
Free energy at 298.15 K (Hartree): -365.96623
Heat capacity at 298.15 K (cal/mol K): 31.642
Atomization energy at 0 K (kcal/mol): -1928.729232652
Atomization energy at 298.15 K (kcal/mol): -1941.6703507591
Atomization enthalpy at 298.15 K (kcal/mol): -1952.932254782
Atomization free energy at 298.15 K (kcal/mol): -1792.5422094001