Molecule SMILES: CC1CC2(C1)CN=CO2
Rotational constants A, B, C (GHz): 4.59738, 1.0283, 0.98084
Dipole moment mu (Debye): 2.0519
Isotropic polarizability alpha (Bohr^3): 79.21
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): 0.0272
HOMO-LUMO gap (Hartree): 0.2695
Electronic spatial extent r2 (Bohr^2): 1279.9132
Zero-point vibrational energy (Hartree): 0.171976
Internal energy at 0 K (Hartree): -403.163064
Internal energy at 298.15 K (Hartree): -403.154834
Enthalpy at 298.15 K (Hartree): -403.15389
Free energy at 298.15 K (Hartree): -403.196338
Heat capacity at 298.15 K (cal/mol K): 31.562
Atomization energy at 0 K (kcal/mol): -1935.3739254531
Atomization energy at 298.15 K (kcal/mol): -1947.9849738261
Atomization enthalpy at 298.15 K (kcal/mol): -1959.246877849
Atomization free energy at 298.15 K (kcal/mol): -1800.0051739371