Molecule SMILES: C1CC11C2CC1N=CO2
Rotational constants A, B, C (GHz): 2.99642, 1.66072, 1.607
Dipole moment mu (Debye): 1.9888
Isotropic polarizability alpha (Bohr^3): 75.14
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): 0.0178
HOMO-LUMO gap (Hartree): 0.2625
Electronic spatial extent r2 (Bohr^2): 932.4506
Zero-point vibrational energy (Hartree): 0.150272
Internal energy at 0 K (Hartree): -401.92391
Internal energy at 298.15 K (Hartree): -401.917072
Enthalpy at 298.15 K (Hartree): -401.916128
Free energy at 298.15 K (Hartree): -401.954833
Heat capacity at 298.15 K (cal/mol K): 28.1
Atomization energy at 0 K (kcal/mol): -1785.645257981
Atomization energy at 298.15 K (kcal/mol): -1797.3526933941
Atomization enthalpy at 298.15 K (kcal/mol): -1807.428605407
Atomization free energy at 298.15 K (kcal/mol): -1662.1721945781