Molecule SMILES: O=C1CN2CC3CC2C13
Rotational constants A, B, C (GHz): 3.31442, 1.69582, 1.50603
Dipole moment mu (Debye): 2.4573
Isotropic polarizability alpha (Bohr^3): 74.56
HOMO energy (Hartree): -0.2138
LUMO energy (Hartree): -0.0188
HOMO-LUMO gap (Hartree): 0.195
Electronic spatial extent r2 (Bohr^2): 921.8151
Zero-point vibrational energy (Hartree): 0.15151
Internal energy at 0 K (Hartree): -401.940283
Internal energy at 298.15 K (Hartree): -401.934037
Enthalpy at 298.15 K (Hartree): -401.933092
Free energy at 298.15 K (Hartree): -401.970732
Heat capacity at 298.15 K (cal/mol K): 26.543
Atomization energy at 0 K (kcal/mol): -1795.919462838
Atomization energy at 298.15 K (kcal/mol): -1807.998383579
Atomization enthalpy at 298.15 K (kcal/mol): -1818.073668083
Atomization free energy at 298.15 K (kcal/mol): -1672.148960169