Molecule SMILES: CC12C(NC1=O)C1CN21
Rotational constants A, B, C (GHz): 2.44426, 1.84933, 1.55582
Dipole moment mu (Debye): 3.7446
Isotropic polarizability alpha (Bohr^3): 72.13
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): 0.0116
HOMO-LUMO gap (Hartree): 0.2526
Electronic spatial extent r2 (Bohr^2): 935.4483
Zero-point vibrational energy (Hartree): 0.136354
Internal energy at 0 K (Hartree): -417.970127
Internal energy at 298.15 K (Hartree): -417.962526
Enthalpy at 298.15 K (Hartree): -417.961582
Free energy at 298.15 K (Hartree): -418.001821
Heat capacity at 298.15 K (cal/mol K): 29.872
Atomization energy at 0 K (kcal/mol): -1666.04267009
Atomization energy at 298.15 K (kcal/mol): -1676.3821358831
Atomization enthalpy at 298.15 K (kcal/mol): -1685.865051891
Atomization free energy at 298.15 K (kcal/mol): -1549.430790093