Molecule SMILES: O=C1CN2CC3C2C13
Rotational constants A, B, C (GHz): 4.16998, 2.21647, 1.87946
Dipole moment mu (Debye): 2.6286
Isotropic polarizability alpha (Bohr^3): 64.08
HOMO energy (Hartree): -0.2209
LUMO energy (Hartree): -0.0154
HOMO-LUMO gap (Hartree): 0.2055
Electronic spatial extent r2 (Bohr^2): 728.6238
Zero-point vibrational energy (Hartree): 0.121152
Internal energy at 0 K (Hartree): -362.635721
Internal energy at 298.15 K (Hartree): -362.629976
Enthalpy at 298.15 K (Hartree): -362.629032
Free energy at 298.15 K (Hartree): -362.665449
Heat capacity at 298.15 K (cal/mol K): 23.298
Atomization energy at 0 K (kcal/mol): -1508.994737642
Atomization energy at 298.15 K (kcal/mol): -1518.721754651
Atomization enthalpy at 298.15 K (kcal/mol): -1527.019306158
Atomization free energy at 298.15 K (kcal/mol): -1407.269881161