Molecule SMILES: CC12CCC1N2CC#N
Rotational constants A, B, C (GHz): 3.23421, 1.10523, 0.97079
Dipole moment mu (Debye): 4.7249
Isotropic polarizability alpha (Bohr^3): 80.67
HOMO energy (Hartree): -0.2571
LUMO energy (Hartree): 0.0291
HOMO-LUMO gap (Hartree): 0.2863
Electronic spatial extent r2 (Bohr^2): 1269.8951
Zero-point vibrational energy (Hartree): 0.158888
Internal energy at 0 K (Hartree): -382.040297
Internal energy at 298.15 K (Hartree): -382.031539
Enthalpy at 298.15 K (Hartree): -382.030595
Free energy at 298.15 K (Hartree): -382.074252
Heat capacity at 298.15 K (cal/mol K): 32.779
Atomization energy at 0 K (kcal/mol): -1846.408209469
Atomization energy at 298.15 K (kcal/mol): -1857.7993803461
Atomization enthalpy at 298.15 K (kcal/mol): -1868.468288364
Atomization free energy at 298.15 K (kcal/mol): -1718.1001892211