Molecule SMILES: CCC12C3C(CN13)C2C
Rotational constants A, B, C (GHz): 2.62481, 1.56295, 1.15508
Dipole moment mu (Debye): 1.6099
Isotropic polarizability alpha (Bohr^3): 85.42
HOMO energy (Hartree): -0.2302
LUMO energy (Hartree): 0.0821
HOMO-LUMO gap (Hartree): 0.3123
Electronic spatial extent r2 (Bohr^2): 1157.9909
Zero-point vibrational energy (Hartree): 0.194526
Internal energy at 0 K (Hartree): -367.154812
Internal energy at 298.15 K (Hartree): -367.146177
Enthalpy at 298.15 K (Hartree): -367.145233
Free energy at 298.15 K (Hartree): -367.187891
Heat capacity at 298.15 K (cal/mol K): 33.958
Atomization energy at 0 K (kcal/mol): -2066.5289540341
Atomization energy at 298.15 K (kcal/mol): -2080.6635942591
Atomization enthalpy at 298.15 K (kcal/mol): -2093.111490292
Atomization free energy at 298.15 K (kcal/mol): -1917.9229001631