Molecule SMILES: O=C1N2CCC2C11CC1
Rotational constants A, B, C (GHz): 2.71789, 1.66635, 1.24522
Dipole moment mu (Debye): 3.7646
Isotropic polarizability alpha (Bohr^3): 77.17
HOMO energy (Hartree): -0.235
LUMO energy (Hartree): -0.0031
HOMO-LUMO gap (Hartree): 0.2319
Electronic spatial extent r2 (Bohr^2): 1040.9848
Zero-point vibrational energy (Hartree): 0.148843
Internal energy at 0 K (Hartree): -401.925219
Internal energy at 298.15 K (Hartree): -401.917586
Enthalpy at 298.15 K (Hartree): -401.916642
Free energy at 298.15 K (Hartree): -401.957441
Heat capacity at 298.15 K (cal/mol K): 29.408
Atomization energy at 0 K (kcal/mol): -1786.4666672621
Atomization energy at 298.15 K (kcal/mol): -1797.67523302
Atomization enthalpy at 298.15 K (kcal/mol): -1807.751145033
Atomization free energy at 298.15 K (kcal/mol): -1663.8087380501