Molecule SMILES: OC1C2C3C4CCC13N24
Rotational constants A, B, C (GHz): 3.68415, 1.63472, 1.3893
Dipole moment mu (Debye): 1.0034
Isotropic polarizability alpha (Bohr^3): 75.43
HOMO energy (Hartree): -0.2293
LUMO energy (Hartree): 0.066
HOMO-LUMO gap (Hartree): 0.2953
Electronic spatial extent r2 (Bohr^2): 954.3743
Zero-point vibrational energy (Hartree): 0.149558
Internal energy at 0 K (Hartree): -401.845649
Internal energy at 298.15 K (Hartree): -401.838881
Enthalpy at 298.15 K (Hartree): -401.837937
Free energy at 298.15 K (Hartree): -401.876439
Heat capacity at 298.15 K (cal/mol K): 28.041
Atomization energy at 0 K (kcal/mol): -1736.535776132
Atomization energy at 298.15 K (kcal/mol): -1748.2871371751
Atomization enthalpy at 298.15 K (kcal/mol): -1758.363049188
Atomization free energy at 298.15 K (kcal/mol): -1612.9792540321