Molecule SMILES: CC12CC(N1)C2(O)C#N
Rotational constants A, B, C (GHz): 2.43143, 1.51527, 1.46206
Dipole moment mu (Debye): 4.8997
Isotropic polarizability alpha (Bohr^3): 73.13
HOMO energy (Hartree): -0.2702
LUMO energy (Hartree): 0.0201
HOMO-LUMO gap (Hartree): 0.2903
Electronic spatial extent r2 (Bohr^2): 1008.3624
Zero-point vibrational energy (Hartree): 0.135677
Internal energy at 0 K (Hartree): -417.954376
Internal energy at 298.15 K (Hartree): -417.946245
Enthalpy at 298.15 K (Hartree): -417.9453
Free energy at 298.15 K (Hartree): -417.986685
Heat capacity at 298.15 K (cal/mol K): 31.61
Atomization energy at 0 K (kcal/mol): -1656.1587758311
Atomization energy at 298.15 K (kcal/mol): -1666.165661854
Atomization enthalpy at 298.15 K (kcal/mol): -1675.647950353
Atomization free energy at 298.15 K (kcal/mol): -1539.9328138691