Molecule SMILES: O=CC1=CN2CCC2C1
Rotational constants A, B, C (GHz): 4.34922, 1.08492, 0.96398
Dipole moment mu (Debye): 4.5298
Isotropic polarizability alpha (Bohr^3): 84.43
HOMO energy (Hartree): -0.2121
LUMO energy (Hartree): -0.0389
HOMO-LUMO gap (Hartree): 0.1731
Electronic spatial extent r2 (Bohr^2): 1228.7135
Zero-point vibrational energy (Hartree): 0.149579
Internal energy at 0 K (Hartree): -401.95545
Internal energy at 298.15 K (Hartree): -401.947825
Enthalpy at 298.15 K (Hartree): -401.94688
Free energy at 298.15 K (Hartree): -401.987947
Heat capacity at 298.15 K (cal/mol K): 28.927
Atomization energy at 0 K (kcal/mol): -1805.436891841
Atomization energy at 298.15 K (kcal/mol): -1816.6504776711
Atomization enthalpy at 298.15 K (kcal/mol): -1826.725762175
Atomization free energy at 298.15 K (kcal/mol): -1682.951527604