Molecule SMILES: O=C1CNC2CC12C#N
Rotational constants A, B, C (GHz): 2.6258, 1.62267, 1.1702
Dipole moment mu (Debye): 5.2433
Isotropic polarizability alpha (Bohr^3): 71
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): -0.0391
HOMO-LUMO gap (Hartree): 0.1998
Electronic spatial extent r2 (Bohr^2): 1025.8976
Zero-point vibrational energy (Hartree): 0.114154
Internal energy at 0 K (Hartree): -416.820538
Internal energy at 298.15 K (Hartree): -416.813012
Enthalpy at 298.15 K (Hartree): -416.812068
Free energy at 298.15 K (Hartree): -416.852674
Heat capacity at 298.15 K (cal/mol K): 28.488
Atomization energy at 0 K (kcal/mol): -1572.516846203
Atomization energy at 298.15 K (kcal/mol): -1581.1262696831
Atomization enthalpy at 298.15 K (kcal/mol): -1589.423193681
Atomization free energy at 298.15 K (kcal/mol): -1469.553286956