Molecule SMILES: C1CC1C12CC1N=CO2
Rotational constants A, B, C (GHz): 3.58665, 1.35978, 1.20139
Dipole moment mu (Debye): 1.7399
Isotropic polarizability alpha (Bohr^3): 75.35
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): 0.0162
HOMO-LUMO gap (Hartree): 0.2581
Electronic spatial extent r2 (Bohr^2): 1075.2346
Zero-point vibrational energy (Hartree): 0.149019
Internal energy at 0 K (Hartree): -401.929825
Internal energy at 298.15 K (Hartree): -401.922411
Enthalpy at 298.15 K (Hartree): -401.921466
Free energy at 298.15 K (Hartree): -401.962001
Heat capacity at 298.15 K (cal/mol K): 29.207
Atomization energy at 0 K (kcal/mol): -1789.3569737161
Atomization energy at 298.15 K (kcal/mol): -1800.7029639451
Atomization enthalpy at 298.15 K (kcal/mol): -1810.778248449
Atomization free energy at 298.15 K (kcal/mol): -1666.6701790901