Molecule SMILES: NC1C2(O)CCC12C#N
Rotational constants A, B, C (GHz): 2.14646, 1.41464, 1.30246
Dipole moment mu (Debye): 4.1901
Isotropic polarizability alpha (Bohr^3): 75.58
HOMO energy (Hartree): -0.2368
LUMO energy (Hartree): 0.0189
HOMO-LUMO gap (Hartree): 0.2557
Electronic spatial extent r2 (Bohr^2): 1089.7524
Zero-point vibrational energy (Hartree): 0.136067
Internal energy at 0 K (Hartree): -417.983914
Internal energy at 298.15 K (Hartree): -417.975092
Enthalpy at 298.15 K (Hartree): -417.974148
Free energy at 298.15 K (Hartree): -418.017049
Heat capacity at 298.15 K (cal/mol K): 33.168
Atomization energy at 0 K (kcal/mol): -1674.6941366731
Atomization energy at 298.15 K (kcal/mol): -1684.267413977
Atomization enthalpy at 298.15 K (kcal/mol): -1693.750329985
Atomization free energy at 298.15 K (kcal/mol): -1558.986497145