Molecule SMILES: OC1CC2C3C4CC13N24
Rotational constants A, B, C (GHz): 3.10032, 1.93497, 1.49093
Dipole moment mu (Debye): 2.2428
Isotropic polarizability alpha (Bohr^3): 75.12
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): 0.0868
HOMO-LUMO gap (Hartree): 0.3255
Electronic spatial extent r2 (Bohr^2): 906.1035
Zero-point vibrational energy (Hartree): 0.149995
Internal energy at 0 K (Hartree): -401.846321
Internal energy at 298.15 K (Hartree): -401.839837
Enthalpy at 298.15 K (Hartree): -401.838893
Free energy at 298.15 K (Hartree): -401.876871
Heat capacity at 298.15 K (cal/mol K): 27.521
Atomization energy at 0 K (kcal/mol): -1736.9574621801
Atomization energy at 298.15 K (kcal/mol): -1748.887035779
Atomization enthalpy at 298.15 K (kcal/mol): -1758.962947792
Atomization free energy at 298.15 K (kcal/mol): -1613.25033792