Molecule SMILES: C1CC2(C1)CCN=CO2
Rotational constants A, B, C (GHz): 3.4271, 1.34308, 1.19332
Dipole moment mu (Debye): 2.3341
Isotropic polarizability alpha (Bohr^3): 79.04
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): 0.0306
HOMO-LUMO gap (Hartree): 0.2739
Electronic spatial extent r2 (Bohr^2): 1108.7574
Zero-point vibrational energy (Hartree): 0.173269
Internal energy at 0 K (Hartree): -403.160288
Internal energy at 298.15 K (Hartree): -403.152579
Enthalpy at 298.15 K (Hartree): -403.151635
Free energy at 298.15 K (Hartree): -403.192484
Heat capacity at 298.15 K (cal/mol K): 30.573
Atomization energy at 0 K (kcal/mol): -1933.631960469
Atomization energy at 298.15 K (kcal/mol): -1946.5699410311
Atomization enthalpy at 298.15 K (kcal/mol): -1957.831845054
Atomization free energy at 298.15 K (kcal/mol): -1797.5867542511