Molecule SMILES: C1C2CC3(CN=CO3)C12
Rotational constants A, B, C (GHz): 4.0486, 1.34393, 1.239
Dipole moment mu (Debye): 2.0873
Isotropic polarizability alpha (Bohr^3): 75.35
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): 0.027
HOMO-LUMO gap (Hartree): 0.2704
Electronic spatial extent r2 (Bohr^2): 1045.0695
Zero-point vibrational energy (Hartree): 0.149575
Internal energy at 0 K (Hartree): -401.935423
Internal energy at 298.15 K (Hartree): -401.928248
Enthalpy at 298.15 K (Hartree): -401.927304
Free energy at 298.15 K (Hartree): -401.967433
Heat capacity at 298.15 K (cal/mol K): 28.259
Atomization energy at 0 K (kcal/mol): -1792.8697690981
Atomization energy at 298.15 K (kcal/mol): -1804.3657339781
Atomization enthalpy at 298.15 K (kcal/mol): -1814.441645991
Atomization free energy at 298.15 K (kcal/mol): -1670.0788079781