Molecule SMILES: CCC12CN(C1)C2
Rotational constants A, B, C (GHz): 5.43677, 1.97945, 1.90209
Dipole moment mu (Debye): 2.0193
Isotropic polarizability alpha (Bohr^3): 67.67
HOMO energy (Hartree): -0.2238
LUMO energy (Hartree): 0.0776
HOMO-LUMO gap (Hartree): 0.3015
Electronic spatial extent r2 (Bohr^2): 769.9586
Zero-point vibrational energy (Hartree): 0.161268
Internal energy at 0 K (Hartree): -289.766576
Internal energy at 298.15 K (Hartree): -289.759826
Enthalpy at 298.15 K (Hartree): -289.758882
Free energy at 298.15 K (Hartree): -289.79732
Heat capacity at 298.15 K (cal/mol K): 25.879
Atomization energy at 0 K (kcal/mol): -1630.94609172
Atomization energy at 298.15 K (kcal/mol): -1642.708120416
Atomization enthalpy at 298.15 K (kcal/mol): -1652.785287447
Atomization free energy at 298.15 K (kcal/mol): -1512.5000029161