Molecule SMILES: c1cn(nn1)C2CC2
Rotational constants A, B, C (GHz): 6.27713, 1.47114, 1.3176
Dipole moment mu (Debye): 4.6961
Isotropic polarizability alpha (Bohr^3): 67.31
HOMO energy (Hartree): -0.2534
LUMO energy (Hartree): 0.0009
HOMO-LUMO gap (Hartree): 0.2543
Electronic spatial extent r2 (Bohr^2): 921.6501
Zero-point vibrational energy (Hartree): 0.121022
Internal energy at 0 K (Hartree): -358.822433
Internal energy at 298.15 K (Hartree): -358.815903
Enthalpy at 298.15 K (Hartree): -358.814959
Free energy at 298.15 K (Hartree): -358.85378
Heat capacity at 298.15 K (cal/mol K): 24.416
Atomization energy at 0 K (kcal/mol): -1465.283088211
Atomization energy at 298.15 K (kcal/mol): -1474.516883146
Atomization enthalpy at 298.15 K (kcal/mol): -1482.814434653
Atomization free energy at 298.15 K (kcal/mol): -1364.213978635