Molecule SMILES: CC12NCC1(O)C2C#N
Rotational constants A, B, C (GHz): 2.55144, 1.48978, 1.21965
Dipole moment mu (Debye): 2.9762
Isotropic polarizability alpha (Bohr^3): 74.96
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): 0.0145
HOMO-LUMO gap (Hartree): 0.2542
Electronic spatial extent r2 (Bohr^2): 1066.6074
Zero-point vibrational energy (Hartree): 0.134916
Internal energy at 0 K (Hartree): -417.978342
Internal energy at 298.15 K (Hartree): -417.969509
Enthalpy at 298.15 K (Hartree): -417.968565
Free energy at 298.15 K (Hartree): -418.011512
Heat capacity at 298.15 K (cal/mol K): 32.91
Atomization energy at 0 K (kcal/mol): -1671.197656525
Atomization energy at 298.15 K (kcal/mol): -1680.7640312301
Atomization enthalpy at 298.15 K (kcal/mol): -1690.246947238
Atomization free energy at 298.15 K (kcal/mol): -1555.511979812