Molecule SMILES: OC1C2CNC(C#N)C12
Rotational constants A, B, C (GHz): 2.7507, 1.48204, 1.27075
Dipole moment mu (Debye): 5.4001
Isotropic polarizability alpha (Bohr^3): 71.8
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): 0.0185
HOMO-LUMO gap (Hartree): 0.2632
Electronic spatial extent r2 (Bohr^2): 1030.1395
Zero-point vibrational energy (Hartree): 0.138505
Internal energy at 0 K (Hartree): -417.997573
Internal energy at 298.15 K (Hartree): -417.989996
Enthalpy at 298.15 K (Hartree): -417.989052
Free energy at 298.15 K (Hartree): -418.029679
Heat capacity at 298.15 K (cal/mol K): 29.508
Atomization energy at 0 K (kcal/mol): -1683.265282104
Atomization energy at 298.15 K (kcal/mol): -1693.619808113
Atomization enthalpy at 298.15 K (kcal/mol): -1703.102724121
Atomization free energy at 298.15 K (kcal/mol): -1566.911935815