Molecule SMILES: O=C1CN2CC2C11CC1
Rotational constants A, B, C (GHz): 2.57129, 1.80291, 1.26687
Dipole moment mu (Debye): 2.1893
Isotropic polarizability alpha (Bohr^3): 76.13
HOMO energy (Hartree): -0.2284
LUMO energy (Hartree): -0.0231
HOMO-LUMO gap (Hartree): 0.2053
Electronic spatial extent r2 (Bohr^2): 1014.9892
Zero-point vibrational energy (Hartree): 0.148589
Internal energy at 0 K (Hartree): -401.937436
Internal energy at 298.15 K (Hartree): -401.929934
Enthalpy at 298.15 K (Hartree): -401.928989
Free energy at 298.15 K (Hartree): -401.969431
Heat capacity at 298.15 K (cal/mol K): 29.676
Atomization energy at 0 K (kcal/mol): -1794.132944715
Atomization energy at 298.15 K (kcal/mol): -1805.423714152
Atomization enthalpy at 298.15 K (kcal/mol): -1815.498998656
Atomization free energy at 298.15 K (kcal/mol): -1671.33257096