Molecule SMILES: CC12C(OC1=N)C1CN21
Rotational constants A, B, C (GHz): 2.48961, 1.87212, 1.54536
Dipole moment mu (Debye): 2.3569
Isotropic polarizability alpha (Bohr^3): 72.96
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): 0.0078
HOMO-LUMO gap (Hartree): 0.2545
Electronic spatial extent r2 (Bohr^2): 935.5527
Zero-point vibrational energy (Hartree): 0.136153
Internal energy at 0 K (Hartree): -417.946854
Internal energy at 298.15 K (Hartree): -417.939359
Enthalpy at 298.15 K (Hartree): -417.938415
Free energy at 298.15 K (Hartree): -417.978468
Heat capacity at 298.15 K (cal/mol K): 29.554
Atomization energy at 0 K (kcal/mol): -1651.438653133
Atomization energy at 298.15 K (kcal/mol): -1661.84463488
Atomization enthalpy at 298.15 K (kcal/mol): -1671.327550888
Atomization free energy at 298.15 K (kcal/mol): -1534.776572416